Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068519

Structure

InChI Key WCCDNUMASFDPFO-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
InChI
InChI=1S/C19H19NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19N1O2
Molecular Weight 293.14
AlogP 4.51
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 50.09
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 49763-64-6
NORMAN SUSDAT
PubChem 170811
ChemSpider 149337.0