ISDA: 9WVR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MB9

IUPAC Name: 2-(2-hydroxyphenyl)-8-methoxy-3,5,7-tris(oxidanyl)chromen-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(-c2ccccc2)oc2ccccc12

InChI: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

InChI Key: VHBFFQKBGNRLFZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H12 O7

Molecular weight: 316.262

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(2-hydroxyphenyl)-8-methoxy-3,5,7-tris(oxidanyl)chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-4-2-3-5-8(7)17/h2-6,17-19,21H,1H3
InChIKey	InChI	1.06	ULWRDCUZFLPUAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccccc3O)O
SMILES	CACTVS	3.385	COc1c(O)cc(O)c2C(=O)C(=C(Oc12)c3ccccc3O)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1c(cc(c2c1OC(=C(C2=O)O)c3ccccc3O)O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1c(cc(c2c1OC(=C(C2=O)O)c3ccccc3O)O)O