Structural Complex
Chemical ID: A1ENJ
IUPAC Name: 3-azanyl-4-methyl-benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C8 H9 N O2
Molecular weight: 151.163
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 11
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-azanyl-4-methyl-benzoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey InChI 1.06 XKFIFYROMAAUDL-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1N)C(O)=O
SMILES CACTVS 3.385 Cc1ccc(cc1N)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(cc1N)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1N)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 75568
ZINC ZINC000000164385
SureChEMBL SCHEMBL377075
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