ISDA: 9XS6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCO

IUPAC Name: isofraxidin

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2ccccc2o1

InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

InChI Key: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H10 O5

Molecular weight: 222.194

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6,8-dimethoxy-7-oxidanyl-chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
InChIKey	InChI	1.06	HOEVRHHMDJKUMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2C=CC(=O)Oc2c(OC)c1O
SMILES	CACTVS	3.385	COc1cc2C=CC(=O)Oc2c(OC)c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(c(c1O)OC)OC(=O)C=C2
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(c(c1O)OC)OC(=O)C=C2