Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VL96KZD6XU
EPA CompTox DTXSID50176108

Structure

InChI Key JXKAUUVMXZIJNZ-UHFFFAOYSA-N
Smiles CCc1[nH+]c(N)ccc1
InChI
InChI=1S/C7H10N2/c1-2-6-4-3-5-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2
Molecular Weight 122.08
AlogP 1.23
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.91
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 21717-29-3
NORMAN SUSDAT
FDA SRS VL96KZD6XU
PubChem 89021
ChemSpider 80326.0