Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70962348

Structure

InChI Key NBDNYHATMBDUEB-UHFFFAOYSA-N
Smiles O=C(C1=CC=CC(=C1)[N+](=O)[O-])C2=CC=C(C(=C2)C)C
InChI
InChI=1/C15H13NO3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14NO3
Molecular Weight 255.09
AlogP 3.44
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 42187-33-7
NORMAN SUSDAT
PubChem 3084858