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

Structure

InChI Key COTUIISAXUDHPP-UHFFFAOYSA-N
Smiles COC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12
InChI
InChI=1S/C18H17N3O2S/c1-23-17(22)10-24-18-20-19-11-21(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-9,11-12H,6-7,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17N3O2S1
Molecular Weight 339.1
AlogP 3.56
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 57.01
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 1533519-85-5
NORMAN SUSDAT
PubChem 72720796
ChemSpider 44209340.0