Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID4071766

Structure

InChI Key PTBSODCCAURXBW-UHFFFAOYSA-N
Smiles Cl.OC1=C(OCC)C=C(N)C=C1C
InChI
InChI=1/C9H13NO2.ClH/c1-3-12-8-5-7(10)4-6(2)9(8)11;/h4-5,11H,3,10H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13NO2
Molecular Weight 203.07
AlogP 2.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 55.48
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68833-95-4
NORMAN SUSDAT
PubChem 111636