Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K5F4RU5VQJ
EPA CompTox DTXSID00861870

Structure

InChI Key MGSPDRWOUCPKNZ-UHFFFAOYSA-N
Smiles CCN(CC)CCn1c(noc1=N)-c1ccccc1
InChI
InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20N4O1
Molecular Weight 260.16
AlogP 1.96
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 58.05
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 318-23-0
NORMAN SUSDAT
FDA SRS K5F4RU5VQJ
PubChem 27501
ChemSpider 10669810.0