Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8N86XTF9QD
EPA CompTox DTXSID80869455

Structure

InChI Key QGPKADBNRMWEQR-UHFFFAOYSA-N
Smiles c1c2c(c(c(c1F)N3CCC(C3)N)Cl)n(cc(c2=O)C(=O)O)C4CC4
InChI
InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17Cl1F1N3O3
Molecular Weight 365.09
AlogP 2.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 88.56
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 105956-97-6
NORMAN SUSDAT
FDA SRS 8N86XTF9QD
PubChem 4921596
ChemSpider 54184.0