Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 15V3CW939X
EPA CompTox DTXSID90176905

Structure

InChI Key NJXPYZHXZZCTNI-UHFFFAOYSA-N
Smiles NC1=CC=CC(=C1)C#N
InChI
InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2
Molecular Weight 118.05
AlogP 1.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.81
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2237-30-1
NORMAN SUSDAT
FDA SRS 15V3CW939X
PubChem 16702
ChemSpider 21111842.0