Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5XG8ZCX435
EPA CompTox DTXSID6072504

Structure

InChI Key JSMSNRWNQKNTOW-UHFFFAOYSA-N
Smiles CCN(CC)c1cc2c(cc1)c(C)c(c1nc3c(s1)cccc3)c(=O)o2
InChI
InChI=1S/C21H20N2O2S/c1-4-23(5-2)14-10-11-15-13(3)19(21(24)25-17(15)12-14)20-22-16-8-6-7-9-18(16)26-20/h6-12H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N2O2S1
Molecular Weight 364.12
AlogP 5.22
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 46.34
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 72102-92-2
NORMAN SUSDAT
FDA SRS 5XG8ZCX435
PubChem 174905
ChemSpider 152520.0