Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0070811

Structure

InChI Key BWOZYUXKRAILOH-UHFFFAOYSA-N
Smiles COc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C22H17NO3/c1-13-7-9-14(10-8-13)23-17-11-12-18(26-2)20-19(17)21(24)15-5-3-4-6-16(15)22(20)25/h3-12,23H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17N1O3
Molecular Weight 343.12
AlogP 4.52
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.4
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 67905-52-6
NORMAN SUSDAT
PubChem 106049
ChemSpider 95541.0