Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S0IU5Y1R32
EPA CompTox DTXSID4032536

Structure

InChI Key FJDPATXIBIBRIM-UHFFFAOYSA-N
Smiles CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
InChI
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25N1O3
Molecular Weight 375.18
AlogP 5.83
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 59.32
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 39515-40-7
NORMAN SUSDAT
FDA SRS S0IU5Y1R32
PubChem 38283
ChemSpider 35087.0