Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069058

Structure

InChI Key FVDCIMLUEXXHPJ-UHFFFAOYSA-N
Smiles COc1ccc(Nc2c3C(=O)c4c(c(O)ccc4N)C(=O)c3c(O)cc2)cc1
InChI
InChI=1S/C21H16N2O5/c1-28-11-4-2-10(3-5-11)23-13-7-9-15(25)19-17(13)20(26)16-12(22)6-8-14(24)18(16)21(19)27/h2-9,23-25H,22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16N2O5
Molecular Weight 376.11
AlogP 3.21
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 121.88
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 55851-03-1
NORMAN SUSDAT
PubChem 108779
ChemSpider 97818.0