ISDA: 9S45

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOG

IUPAC Name: 3-amino-4-hydroxybenzoic 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: C7 H7 N O3

Molecular weight: 153.135

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-azanyl-4-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKey	InChI	1.06	MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(ccc1O)C(O)=O
SMILES	CACTVS	3.385	Nc1cc(ccc1O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)O)N)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)O)N)O

Chemical Database Mapping

Database	Reference ID
PubChem	65083
ChEBI	29476
ZINC	ZINC000000157172
SureChEMBL	SCHEMBL79989
HMDB	HMDB0304941