Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NA5WGT42R4
EPA CompTox DTXSID40230844

Structure

InChI Key PEMIJWTVSXCRRB-UHFFFAOYSA-N
Smiles Oc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccccc2)cc1Nc1ccccc1
InChI
InChI=1S/C26H18N2O3/c29-24-18-13-7-8-14-19(18)25(30)23-22(24)20(27-16-9-3-1-4-10-16)15-21(26(23)31)28-17-11-5-2-6-12-17/h1-15,27-28,31H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18N2O3
Molecular Weight 406.13
AlogP 5.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 78.43
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 81-70-9
NORMAN SUSDAT
FDA SRS NA5WGT42R4
PubChem 66487
ChemSpider 59858.0