Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067022

Structure

InChI Key OOAQCESADLTRLQ-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)C(=C(C#N)C#N)C#N
InChI
InChI=1S/C15H14N4/c1-3-19(4-2)14-7-5-12(6-8-14)15(11-18)13(9-16)10-17/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14N4
Molecular Weight 250.12
AlogP 2.86
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 74.61
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 24789-99-9
NORMAN SUSDAT
PubChem 90608
ChemSpider 81809.0