Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9GL8XM96T9
EPA CompTox DTXSID20146510

Structure

InChI Key AEKOWUCMHAZKCM-UHFFFAOYSA-N
Smiles NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1
InChI
InChI=1S/C19H22ClN3O/c20-16-6-8-17(9-7-16)22-19(18(21)24)10-12-23(13-11-19)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H2,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22Cl1N3O1
Molecular Weight 343.15
AlogP 4.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 59.35
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 1045-51-8
NORMAN SUSDAT
FDA SRS 9GL8XM96T9
PubChem 70587
ChemSpider 63756.0