Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D44H53P6KP
EPA CompTox DTXSID5067267

Structure

InChI Key KTKFBJWQVDOLMK-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)N=Nc2ncnn2
InChI
InChI=1/C12H16N6/c1-3-18(4-2)11-7-5-10(6-8-11)15-17-12-13-9-14-16-12/h5-9H,3-4H2,1-2H3,(H,13,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Weight 244.14
AlogP 3.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 69.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 26903-94-6
NORMAN SUSDAT
FDA SRS D44H53P6KP
PubChem 93107