Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072344

Structure

InChI Key BKWLXQMMPYJEDE-UHFFFAOYSA-N
Smiles COc1c(Nc2c3C(=O)c4c(C(=O)c3c(N)cc2)c(ccc4O)[N+](=O)[O-])cccc1
InChI
InChI=1S/C21H15N3O6/c1-30-15-5-3-2-4-11(15)23-12-7-6-10(22)16-17(12)21(27)19-14(25)9-8-13(24(28)29)18(19)20(16)26/h2-9,23,25H,22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N3O6
Molecular Weight 405.1
AlogP 3.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 144.79
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 71412-38-9
NORMAN SUSDAT
PubChem 101533081
ChemSpider 4590366.0