Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KUE3ZY3J1F
EPA CompTox DTXSID8045012

Structure

InChI Key PXXJHWLDUBFPOL-UHFFFAOYSA-N
Smiles c1ccc(cc1)C(=N)N
InChI
InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2
Molecular Weight 120.07
AlogP 0.97
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.87
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 618-39-3
NORMAN SUSDAT
FDA SRS KUE3ZY3J1F
PubChem 2332
ChemSpider 2242.0