Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 11651I3458

Structure

InChI Key JASFBLBUHWKFBZ-UHFFFAOYSA-N
Smiles Cc1cnc(C=C)cn1
InChI
InChI=1S/C7H8N2/c1-3-7-5-8-6(2)4-9-7/h3-5H,1H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2
Molecular Weight 120.07
AlogP 1.43
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13925-08-1
NORMAN SUSDAT
FDA SRS 11651I3458