Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3FAF6FN2L2
EPA CompTox DTXSID60220000

Structure

InChI Key DNBWGFKLIBQQSL-UHFFFAOYSA-N
Smiles CNCc1ccncc1
InChI
InChI=1S/C7H10N2/c1-8-6-7-2-4-9-5-3-7/h2-5,8H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2
Molecular Weight 122.08
AlogP 0.8
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 24.92
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6971-44-4
NORMAN SUSDAT
FDA SRS 3FAF6FN2L2
PubChem 81436
ChemSpider 73480.0