Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90449787

Structure

InChI Key MOGUBMMGIJLRHQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(OCc2ccccc2)ccc(c1)C1CO1
InChI
InChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13N1O4
Molecular Weight 271.08
AlogP 3.25
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 64.9
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 51582-41-3
NORMAN SUSDAT
PubChem 10956611
ChemSpider 9131828.0