ISDA: 9RDM

1CW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1CW

IUPAC Name: 3-amino-2-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
ACDLabs	12.01	3-amino-2-hydroxybenzoic acid
OpenEye OEToolkits	1.7.6	3-azanyl-2-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cccc(N)c1O
InChI	InChI	1.03	InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)
InChIKey	InChI	1.03	IQGMRVWUTCYCST-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1cccc(C(O)=O)c1O
SMILES	CACTVS	3.370	Nc1cccc(C(O)=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)N)O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)N)O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	68443
ChEBI	89327
ZINC	ZINC000000088619
SureChEMBL	SCHEMBL204392
HMDB	HMDB0001972