Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90275765

Structure

InChI Key XLYNVJJFQHWCEU-UHFFFAOYSA-N
Smiles [Cl-].O=C(N)C1=CC=C[N+](=C1)CC=2C=CC=CC2
InChI
InChI=1/C13H12N2O.ClH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N2O
Molecular Weight 248.07
AlogP 1.13
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.79
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 5096-13-9
NORMAN SUSDAT
PubChem 78774