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

Structure

InChI Key WZNXJKCIJMLBAE-UHFFFAOYSA-N
Smiles C(CNc1ccccn1)Nc1ccccn1
InChI
InChI=1S/C12H14N4/c1-3-7-13-11(5-1)15-9-10-16-12-6-2-4-8-14-12/h1-8H,9-10H2,(H,13,15)(H,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N4
Molecular Weight 214.12
AlogP 2.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 49.84
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 39643-08-8
NORMAN SUSDAT
PubChem 23318256
ChemSpider 14911168.0