Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RBH3R5JE2H
EPA CompTox DTXSID6063808

Structure

InChI Key KKIGUVBJOHCXSP-UHFFFAOYSA-N
Smiles NNC(=S)Nc1ccccc1
InChI
InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3S1
Molecular Weight 167.05
AlogP 1.07
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.41
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5351-69-9
NORMAN SUSDAT
FDA SRS RBH3R5JE2H
PubChem 730679
ChemSpider 638258.0