Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1072684

Structure

InChI Key IXOXJFDILDBSDX-UHFFFAOYSA-N
Smiles Cc1c(ccc(NCCO)c1)N=Nc1c(ccc(Cl)c1)C#N
InChI
InChI=1S/C16H15ClN4O/c1-11-8-14(19-6-7-22)4-5-15(11)20-21-16-9-13(17)3-2-12(16)10-18/h2-5,8-9,19,22H,6-7H2,1H3/b21-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15Cl1N4O1
Molecular Weight 314.09
AlogP 4.34
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 80.77
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 72968-68-4
NORMAN SUSDAT
PubChem 175342
ChemSpider 152802.0