ISDA: 5RLG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VW1

IUPAC Name: (2S)-2-(4-cyanophenoxy)propanamide

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: C10 H10 N2 O2

Molecular weight: 190.199

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2S)-2-(4-cyanophenoxy)propanamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-(4-cyanophenoxy)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(OC(C(=O)N)C)cc1
InChI	InChI	1.03	InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H2,12,13)
InChIKey	InChI	1.03	JHIGQTTZYWLCKT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1ccc(cc1)C#N)C(N)=O
SMILES	CACTVS	3.385	C[CH](Oc1ccc(cc1)C#N)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)N)Oc1ccc(cc1)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)N)Oc1ccc(cc1)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	28825570