ISDA: 6PQ6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OVM

IUPAC Name: 3-methoxybenzoic 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: C8 H8 O3

Molecular weight: 152.147

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-methoxybenzoic acid
OpenEye OEToolkits	2.0.7	3-methoxybenzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(c1cccc(c1)OC)=O
InChI	InChI	1.03	InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey	InChI	1.03	XHQZJYCNDZAGLW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)C(O)=O
SMILES	CACTVS	3.385	COc1cccc(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(c1)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	11461
ChEBI	88458
ZINC	ZINC000000120430
SureChEMBL	SCHEMBL63427
HMDB	HMDB0032606