ISDA: 7IPQ

A1CSC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSC

IUPAC Name: methyl 3-amino-2-hydroxybenzoate

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 O3

Molecular weight: 167.162

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl 3-amino-2-hydroxybenzoate
OpenEye OEToolkits	3.1.0.0	methyl 3-azanyl-2-oxidanyl-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1cccc(C(=O)OC)c1O
InChI	InChI	1.06	InChI=1S/C8H9NO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,10H,9H2,1H3
InChIKey	InChI	1.06	OMWQHVRUXLRZRC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1cccc(N)c1O
SMILES	CACTVS	3.385	COC(=O)c1cccc(N)c1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cccc(c1O)N
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cccc(c1O)N

Chemical Database Mapping

Database	Reference ID
PubChem	12782444
ZINC	ZINC000015020342
SureChEMBL	SCHEMBL204668