Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80576394

Structure

InChI Key KSXLHOFDCDKQLH-UHFFFAOYSA-N
Smiles CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)-c1ccccc1C#N
InChI
InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21N3O3
Molecular Weight 411.16
AlogP 4.81
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 77.14
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 139481-44-0
NORMAN SUSDAT
PubChem 15654674
ChemSpider 10798472.0