Molecule

ID:3101

General Information
Structure
Molecular Formula
C₄H₃NO₂S
Molecular Mass
129.13712
Exact Mass
128.98844934
Charge
0
InChI
InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
InChIKey
HMVYYTRDXNKRBQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cscn1
Isomeric Smiles
OC(=O)c1cscn1
Calculated Properties
JChem
Acid pKa
3.1847303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6199708
LogD (pH = 7.4)
-2.7733085
Log P
0.67547184
Molar Refractivity
28.1506
Polarizability
10.630528
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.56
LOG S
-1.58
Solubility (Water)
3.39e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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