AB44239
5537-71-3 | 3-(1-Cyanoethyl)benzoic acid
Manufacturer: A2B Chem
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CatalogNumber
AB44239
ChemicalName
3-(1-Cyanoethyl)benzoic acid
CasNumber
5537-71-3
MolecularFormula
C10H9NO2
MolecularWeight
175.184
MdlNumber
MFCD00002520
Smiles
N#CC(c1cccc(c1)C(=O)O)C
NscNumber
113992
Complexity
241
Covalently-bondedUnitCount
1
HeavyAtomCount
13
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
1
RotatableBondCount
2
UndefinedAtomStereocenterCount
1
Xlogp3
2.2
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CatalogNumber: AB44239
ChemicalName: 3-(1-Cyanoethyl)benzoic acid
CasNumber: 5537-71-3
MolecularFormula: C10H9NO2
MolecularWeight: 175.184
MdlNumber: MFCD00002520
Smiles: N#CC(c1cccc(c1)C(=O)O)C
NscNumber: 113992
Complexity: 241
Covalently-bondedUnitCount: 1
HeavyAtomCount: 13
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 1
RotatableBondCount: 2
UndefinedAtomStereocenterCount: 1
Xlogp3: 2.2
CatalogNumber:
AB44239
ChemicalName:
3-(1-Cyanoethyl)benzoic acid
CasNumber:
5537-71-3
MolecularFormula:
C10H9NO2
MolecularWeight:
175.184
MdlNumber:
MFCD00002520
Smiles:
N#CC(c1cccc(c1)C(=O)O)C
NscNumber:
113992
Complexity:
241
Covalently-bondedUnitCount:
1
HeavyAtomCount:
13
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
1
RotatableBondCount:
2
UndefinedAtomStereocenterCount:
1
Xlogp3:
2.2
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Fc1cccc(c1c1noc(c1C(=O)O)C)Cl
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Fc1cccc(c1c1noc(c1C(=O)O)C)Cl
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: AB44241
ChemicalName: 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine
CasNumber: 1046-56-6
MolecularFormula: C20H14N4
MolecularWeight: 310.352
MdlNumber: MFCD00006462
Smiles: c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccccn1
NscNumber: 242686
Complexity: 376
Covalently-bondedUnitCount: 1
HeavyAtomCount: 24
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: __
RotatableBondCount: 3
UndefinedAtomStereocenterCount: __
Xlogp3: 3.1
CatalogNumber:
AB44241
ChemicalName:
3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine
CasNumber:
1046-56-6
MolecularFormula:
C20H14N4
MolecularWeight:
310.352
MdlNumber:
MFCD00006462
Smiles:
c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccccn1
NscNumber:
242686
Complexity:
376
Covalently-bondedUnitCount:
1
HeavyAtomCount:
24
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
__
RotatableBondCount:
3
UndefinedAtomStereocenterCount:
__
Xlogp3:
3.1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC(=O)[C@H](Cn1nncn1)N
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC(=O)[C@H](Cn1nncn1)N
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__