Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3470A1E0IL
EPA CompTox DTXSID10172863

Structure

InChI Key JAMWHXUWMDVHJF-UHFFFAOYSA-N
Smiles OC1=CC=C2NC=3C=CC=CC3SC2=C1
InChI
InChI=1/C12H9NOS/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7,13-14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9NOS
Molecular Weight 215.04
AlogP 3.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 32.26
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1927-44-2
NORMAN SUSDAT
FDA SRS 3470A1E0IL
PubChem 74725