Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069366

Structure

InChI Key VSNGFYYRBATOTN-UHFFFAOYSA-N
Smiles CCCCCCCc1cnc(nc1)c1ccc(cc1)C#N
InChI
InChI=1S/C18H21N3/c1-2-3-4-5-6-7-16-13-20-18(21-14-16)17-10-8-15(12-19)9-11-17/h8-11,13-14H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N3
Molecular Weight 279.17
AlogP 4.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 49.57
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 59854-97-6
NORMAN SUSDAT
PubChem 108846
ChemSpider 97882.0