AB73393
84611-23-4 | 2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
Manufacturer: A2B Chem
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CatalogNumber
AB73393
ChemicalName
2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
CasNumber
84611-23-4
MolecularFormula
C8H11NO4S2
MolecularWeight
249.3072
MdlNumber
MFCD00867664
Smiles
O=C(NC1CCSC1=O)CSCC(=O)O
Complexity
282
Covalently-bondedUnitCount
1
HeavyAtomCount
15
HydrogenBondAcceptorCount
6
HydrogenBondDonorCount
2
RotatableBondCount
5
UndefinedAtomStereocenterCount
1
Xlogp3
-0.1
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CatalogNumber: AB73393
ChemicalName: 2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
CasNumber: 84611-23-4
MolecularFormula: C8H11NO4S2
MolecularWeight: 249.3072
MdlNumber: MFCD00867664
Smiles: O=C(NC1CCSC1=O)CSCC(=O)O
Complexity: 282
Covalently-bondedUnitCount: 1
HeavyAtomCount: 15
HydrogenBondAcceptorCount: 6
HydrogenBondDonorCount: 2
RotatableBondCount: 5
UndefinedAtomStereocenterCount: 1
Xlogp3: -0.1
CatalogNumber:
AB73393
ChemicalName:
2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
CasNumber:
84611-23-4
MolecularFormula:
C8H11NO4S2
MolecularWeight:
249.3072
MdlNumber:
MFCD00867664
Smiles:
O=C(NC1CCSC1=O)CSCC(=O)O
Complexity:
282
Covalently-bondedUnitCount:
1
HeavyAtomCount:
15
HydrogenBondAcceptorCount:
6
HydrogenBondDonorCount:
2
RotatableBondCount:
5
UndefinedAtomStereocenterCount:
1
Xlogp3:
-0.1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2[O-])cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2[O-])cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Oc1cc(c2c(c1N=Nc1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Oc1cc(c2c(c1N=Nc1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__