AF56284
405060-95-9 | Salubrinal
Manufacturer: A2B Chem
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CatalogNumber
AF56284
ChemicalName
Salubrinal
CasNumber
405060-95-9
MolecularFormula
C21H17Cl3N4OS
MolecularWeight
479.8099
MdlNumber
MFCD00548612
Smiles
O=C(NC(C(Cl)(Cl)Cl)NC(=S)Nc1cccc2c1nccc2)/C=C/c1ccccc1
Complexity
622
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
30
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
3
RotatableBondCount
5
UndefinedAtomStereocenterCount
1
Xlogp3
5.2
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CatalogNumber: AF56284
ChemicalName: Salubrinal
CasNumber: 405060-95-9
MolecularFormula: C21H17Cl3N4OS
MolecularWeight: 479.8099
MdlNumber: MFCD00548612
Smiles: O=C(NC(C(Cl)(Cl)Cl)NC(=S)Nc1cccc2c1nccc2)/C=C/c1ccccc1
Complexity: 622
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 30
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 3
RotatableBondCount: 5
UndefinedAtomStereocenterCount: 1
Xlogp3: 5.2
CatalogNumber:
AF56284
ChemicalName:
Salubrinal
CasNumber:
405060-95-9
MolecularFormula:
C21H17Cl3N4OS
MolecularWeight:
479.8099
MdlNumber:
MFCD00548612
Smiles:
O=C(NC(C(Cl)(Cl)Cl)NC(=S)Nc1cccc2c1nccc2)/C=C/c1ccccc1
Complexity:
622
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
30
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
3
RotatableBondCount:
5
UndefinedAtomStereocenterCount:
1
Xlogp3:
5.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCC1=CC2CN(C1)CCc1c(C(C2)(C(=O)OC)c2cc3c(cc2OC)N(C2C43CCN3C4C(CC)(C=CC3)C(C2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCC1=CC2CN(C1)CCc1c(C(C2)(C(=O)OC)c2cc3c(cc2OC)N(C2C43CCN3C4C(CC)(C=CC3)C(C2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: AF56288
ChemicalName: 3-Methoxy-5-nitrobenzotrifluoride
CasNumber: 328-79-0
MolecularFormula: C8H6F3NO3
MolecularWeight: 221.1333
MdlNumber: MFCD00010446
Smiles: COc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
Complexity: 238
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: __
HeavyAtomCount: 15
HydrogenBondAcceptorCount: 6
HydrogenBondDonorCount: __
RotatableBondCount: 1
UndefinedAtomStereocenterCount: __
Xlogp3: 2.6
CatalogNumber:
AF56288
ChemicalName:
3-Methoxy-5-nitrobenzotrifluoride
CasNumber:
328-79-0
MolecularFormula:
C8H6F3NO3
MolecularWeight:
221.1333
MdlNumber:
MFCD00010446
Smiles:
COc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
Complexity:
238
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
__
HeavyAtomCount:
15
HydrogenBondAcceptorCount:
6
HydrogenBondDonorCount:
__
RotatableBondCount:
1
UndefinedAtomStereocenterCount:
__
Xlogp3:
2.6
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCCCOC(=O)CSCC(=O)OCCCC
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCCCOC(=O)CSCC(=O)OCCCC
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__