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

Structure

InChI Key HRXXSWPUYDARQL-UHFFFAOYSA-N
Smiles O=C1N(C=2C=CC=CC2)C(=S)NC1CO
InChI
InChI=1/C10H10N2O2S/c13-6-8-9(14)12(10(15)11-8)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,11,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2O2S
Molecular Weight 222.05
AlogP 0.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 52.9
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 5789-22-0
NORMAN SUSDAT