ISDA: 9QXC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JA8

IUPAC Name: 1-benzofuran-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2occc2c1

InChI: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI Key: IANQTJSKSUMEQM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H6 O3

Molecular weight: 162.142

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H6O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKey	InChI	1.06	BENJFDPHDCGUAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2ccccc12
SMILES	CACTVS	3.385	OC(=O)c1coc2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(co2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(co2)C(=O)O

Chemical Database Mapping