Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071690

Structure

InChI Key KDRDNGACIHSNME-UHFFFAOYSA-N
Smiles COc1cc(C(=O)c2ccccc2)c(OC)cc1[N+](=O)[O-]
InChI
InChI=1S/C15H13NO5/c1-20-13-9-12(16(18)19)14(21-2)8-11(13)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13N1O5
Molecular Weight 287.08
AlogP 2.84
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 78.67
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 68556-19-4
NORMAN SUSDAT
PubChem 101432
ChemSpider 91656.0