Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W32LVZ55RH
EPA CompTox DTXSID60233175

Structure

InChI Key TVNMBSRPUFFJBV-UHFFFAOYSA-N
Smiles Clc1c(NC2(CCN(Cc3ccccc3)CC2)C#N)cccc1
InChI
InChI=1S/C19H20ClN3/c20-17-8-4-5-9-18(17)22-19(15-21)10-12-23(13-11-19)14-16-6-2-1-3-7-16/h1-9,22H,10-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20Cl1N3
Molecular Weight 325.13
AlogP 4.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.06
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 84255-00-5
NORMAN SUSDAT
FDA SRS W32LVZ55RH
PubChem 3019786
ChemSpider 2286868.0