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

Structure

InChI Key CFUAFFODEUIDEQ-UHFFFAOYSA-N
Smiles CC[n+]1c(sc2ccc3ccccc3c12)C=CN(C(C)=O)c4ccccc4.Cc5ccc(cc5)[S]([O-])(=O)=O
InChI
InChI=1S/C23H21N2OS/c1-3-24-22(15-16-25(17(2)26)19-10-5-4-6-11-19)27-21-14-13-18-9-7-8-12-20(18)23(21)24/h4-16H,3H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21N2O1S1
Molecular Weight 373.14
AlogP 5.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 24.19
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 67748-63-4
NORMAN SUSDAT