ISDA: 6YGV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OQH

IUPAC Name: ~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N O2

Molecular weight: 205.253

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H15NO2/c1-2-13-12(15)9-8-11(14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)
InChIKey	InChI	1.03	DSZHWKIWJYHWTO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)CCC(=O)c1ccccc1
SMILES	CACTVS	3.385	CCNC(=O)CCC(=O)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCNC(=O)CCC(=O)c1ccccc1
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)CCC(=O)c1ccccc1

Chemical Database Mapping

Database	Reference ID
PubChem	94151129