Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80233677

Structure

InChI Key SXHSXUJZDOVNJP-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)c1c(NC(=O)c2ccccc2)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C19H13N3O5/c23-19(14-4-2-1-3-5-14)20-18-12-16(22(26)27)10-11-17(18)13-6-8-15(9-7-13)21(24)25/h1-12H,(H,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13N3O5
Molecular Weight 363.09
AlogP 4.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 115.38
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 84682-33-7
NORMAN SUSDAT
PubChem 3833798
ChemSpider 3059657.0