Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EZ3WQ524U7
EPA CompTox DTXSID70174005

Structure

InChI Key MCSAQVGDZLPTBS-UHFFFAOYSA-N
Smiles CNCc1cccnc1
InChI
InChI=1S/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3

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 20173-04-0
NORMAN SUSDAT
FDA SRS EZ3WQ524U7
PubChem 88393
ChemSpider 79747.0