ISDA: 8WS3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X7F

IUPAC Name: 5,8-bis(oxidanyl)naphthalene-1,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CC(=O)c2ccccc21

InChI: InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

InChI Key: FRASJONUBLZVQX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H6 O4

Molecular weight: 190.152

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5,8-bis(oxidanyl)naphthalene-1,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
InChIKey	InChI	1.06	RQNVIKXOOKXAJQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(O)c2C(=O)C=CC(=O)c12
SMILES	CACTVS	3.385	Oc1ccc(O)c2C(=O)C=CC(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1O)C(=O)C=CC2=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1O)C(=O)C=CC2=O)O

Chemical Database Mapping