Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066907

Structure

InChI Key RUUQNDPKAFJWBM-UHFFFAOYSA-N
Smiles COc1ccc(Nc2ccc(O)c3c2C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C21H15NO4/c1-26-13-8-6-12(7-9-13)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N1O4
Molecular Weight 345.1
AlogP 3.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 75.63
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 23552-76-3
NORMAN SUSDAT
PubChem 90158
ChemSpider 81392.0