Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JL5SY6Q8TW
EPA CompTox DTXSID30188764

Structure

InChI Key CJDYNUBRSBSSJU-UHFFFAOYSA-N
Smiles Nc1ccnn1Cc1ccccc1
InChI
InChI=1S/C10H11N3/c11-10-6-7-12-13(10)8-9-4-2-1-3-5-9/h1-7H,8,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N3
Molecular Weight 173.1
AlogP 1.51
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 43.84
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3528-51-6
NORMAN SUSDAT
FDA SRS JL5SY6Q8TW
PubChem 77061
ChemSpider 69507.0