Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DH59VKG9S4
EPA CompTox DTXSID90179299

Structure

InChI Key RGUKYNXWOWSRET-UHFFFAOYSA-N
Smiles C1CCN(C1)c1cc[nH+]cc1
InChI
InChI=1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2
Molecular Weight 148.1
AlogP 1.68
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 16.13
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2456-81-7
NORMAN SUSDAT
FDA SRS DH59VKG9S4
PubChem 75567
ChemSpider 68092.0