ISDA: 35WJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DH7

IUPAC Name: 3-([1,1'-biphenyl]-4-yl)-2,1-benzoxazole-5-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(-c3onc4ccccc34)cc2)cc1

InChI: InChI=1S/C19H13NO/c1-2-6-14(7-3-1)15-10-12-16(13-11-15)19-17-8-4-5-9-18(17)20-21-19/h1-13H

InChI Key: LUSYAYUJJIQDJD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H13 N O3

Molecular weight: 315.322

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-([1,1'-biphenyl]-4-yl)-2,1-benzoxazole-5-carboxylic acid
OpenEye OEToolkits	3.1.0.0	3-(4-phenylphenyl)-2,1-benzoxazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1cc2c(onc2cc1)c1ccc(cc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C20H13NO3/c22-20(23)16-10-11-18-17(12-16)19(24-21-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)
InChIKey	InChI	1.06	FGCSKRKOSIKUGT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2noc(c3ccc(cc3)c4ccccc4)c2c1
SMILES	CACTVS	3.385	OC(=O)c1ccc2noc(c3ccc(cc3)c4ccccc4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(cc2)c3c4cc(ccc4no3)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(cc2)c3c4cc(ccc4no3)C(=O)O