Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VCT9A8W9UQ
EPA CompTox DTXSID60240420

Structure

InChI Key KZXQYJVAEAGIEO-UHFFFAOYSA-N
Smiles NCCCOc1nsc2ccccc12
InChI
InChI=1S/C10H12N2OS/c11-6-3-7-13-10-8-4-1-2-5-9(8)14-12-10/h1-2,4-5H,3,6-7,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N2O1S1
Molecular Weight 208.07
AlogP 2.02
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 48.14
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94087-33-9
NORMAN SUSDAT
FDA SRS VCT9A8W9UQ
PubChem 16205955
ChemSpider 17334135.0