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

Structure

InChI Key DZUUSHCOMPROCJ-UHFFFAOYSA-N
Smiles NNc1ccc(cc1)C#N
InChI
InChI=1S/C7H7N3/c8-5-6-1-3-7(10-9)4-2-6/h1-4,10H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N3
Molecular Weight 133.06
AlogP 0.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 61.84
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2863-98-1
NORMAN SUSDAT