Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80962990

Structure

InChI Key XGPFPXALZVOKRI-UHFFFAOYSA-N
Smiles O=C1N(C=2C=CC=CC2)C(=S)NC1C
InChI
InChI=1/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2OS
Molecular Weight 206.05
AlogP 1.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.67
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4333-19-1
NORMAN SUSDAT