Molecule

ID:67914

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₄OS
Molecular Mass
168.17646
Exact Mass
168.01058177
Charge
0
InChI
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
InChIKey
RJOXFJDOUQJOMQ-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(S)c2c(n1)[nH]cn2
Isomeric Smiles
n1c[nH]c2nc(nc(c12)S)O
Calculated Properties
JChem
Acid pKa
7.170357
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.75750494
LogD (pH = 7.4)
0.361295
Log P
0.7663411
Molar Refractivity
41.8356
Polarizability
15.928911
Polar Surface Area
74.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation