ISDA: 9RDP

OO3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OO3

IUPAC Name: 5-Aminosalicylic 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	3.1.0.0	5-azanyl-2-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
InChIKey	InChI	1.06	KBOPZPXVLCULAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(O)c(c1)C(O)=O
SMILES	CACTVS	3.385	Nc1ccc(O)c(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1N)C(=O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1N)C(=O)O)O

Chemical Database Mapping

Database	Reference ID
DrugBank	DB00244
PubChem	4075
ChEBI	6775
ZINC	ZINC000000001688
SureChEMBL	SCHEMBL18038934,SCHEMBL31297
HMDB	HMDB0014389