Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5069546

Structure

InChI Key JBYNUUNOLLCWRY-UHFFFAOYSA-N
Smiles CCN(CC)c1cc2c(cc1)cc(c1nnc(s1)c1ccccc1)c(=O)o2
InChI
InChI=1S/C21H19N3O2S/c1-3-24(4-2)16-11-10-15-12-17(21(25)26-18(15)13-16)20-23-22-19(27-20)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O2S1
Molecular Weight 377.12
AlogP 4.82
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 59.23
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 62143-26-4
NORMAN SUSDAT
PubChem 112813
ChemSpider 101109.0