Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068192

Structure

InChI Key MXEJJBGVOYQRDF-UHFFFAOYSA-N
Smiles O=C(NCc1cccnc1)NCc1cccnc1
InChI
InChI=1S/C13H14N4O/c18-13(16-9-11-3-1-5-14-7-11)17-10-12-4-2-6-15-8-12/h1-8H,9-10H2,(H2,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N4O1
Molecular Weight 242.12
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 70.4
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 39642-65-4
NORMAN SUSDAT
PubChem 170234
ChemSpider 148848.0