Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y6068K376I
EPA CompTox DTXSID5074848

Structure

InChI Key XAEXSWVTEJHRMH-UHFFFAOYSA-N
Smiles CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
InChI
InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18Cl1N3S1
Molecular Weight 295.09
AlogP 3.36
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 19.37
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 148-65-2
NORMAN SUSDAT
FDA SRS Y6068K376I
PubChem 8993
ChemSpider 8645.0