Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N992I742HJ

Structure

InChI Key YRSBGQIQVSGCJT-UHFFFAOYSA-N
Smiles COC(=O)C(C)c1cccc(c1)C(n2ccnc2)c3ccccc3
InChI
InChI=1S/C20H20N2O2/c1-15(20(23)24-2)17-9-6-10-18(13-17)19(22-12-11-21-14-22)16-7-4-3-5-8-16/h3-15,19H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2O2
Molecular Weight 320.15
AlogP 3.8
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.12
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 137460-88-9
NORMAN SUSDAT
FDA SRS N992I742HJ