Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066851

Structure

InChI Key MMFCPKYGMSQKCQ-UHFFFAOYSA-N
Smiles COc1ccc(Nc2ccc(N)c3c2C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C21H16N2O3/c1-26-13-8-6-12(7-9-13)23-17-11-10-16(22)18-19(17)21(25)15-5-3-2-4-14(15)20(18)24/h2-11,23H,22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16N2O3
Molecular Weight 344.12
AlogP 3.8
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 81.42
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 23060-42-6
NORMAN SUSDAT
PubChem 89984
ChemSpider 81231.0