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

Structure

InChI Key DMOUGVRKNQFSTB-UHFFFAOYSA-N
Smiles [Cl-].ON=CC=1C=CC=C[N+]1CC=2C=CC=CC2
InChI
InChI=1/C13H12N2O.ClH/c16-14-10-13-8-4-5-9-15(13)11-12-6-2-1-3-7-12;/h1-10H,11H2;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N2O
Molecular Weight 248.07
AlogP 3.6
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 32.67
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 36741-85-2
NORMAN SUSDAT