ISDA: 7JXB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VLG

IUPAC Name: 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H12 O3

Molecular weight: 228.243

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3'-methoxy[1,1'-biphenyl]-4-carboxylic acid
OpenEye OEToolkits	2.0.7	4-(3-methoxyphenyl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cccc(c1)c2ccc(cc2)C(O)=O
InChI	InChI	1.03	InChI=1S/C14H12O3/c1-17-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey	InChI	1.03	OAMJQKDGQYAQKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2ccc(cc2)C(O)=O
SMILES	CACTVS	3.385	COc1cccc(c1)c2ccc(cc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(c1)c2ccc(cc2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1)c2ccc(cc2)C(=O)O

Chemical Database Mapping