Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KL73ZZ44EZ
EPA CompTox DTXSID00186792

Structure

InChI Key QENUTIJJGGTTPE-UHFFFAOYSA-N
Smiles NC1=NN(CC1)c1ccccc1
InChI
InChI=1S/C9H11N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N3
Molecular Weight 161.1
AlogP 1.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 39.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3314-35-0
NORMAN SUSDAT
FDA SRS KL73ZZ44EZ
PubChem 98736
ChemSpider 89176.0