Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UYT70Q8Z0P
EPA CompTox DTXSID30211662

Structure

InChI Key KSTDUUFIIKDDDT-SFHVURJKSA-N
Smiles CC[C@H](C)Cc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
InChI
InChI=1S/C25H23NO2/c1-3-18(2)16-19-4-8-21(9-5-19)22-10-12-23(13-11-22)25(27)28-24-14-6-20(17-26)7-15-24/h4-15,18H,3,16H2,1-2H3/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23N1O2
Molecular Weight 369.17
AlogP 6.03
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 50.09
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 62614-51-1
NORMAN SUSDAT
FDA SRS UYT70Q8Z0P
PubChem 6454435
ChemSpider 4956752.0