Molecule

ID:10949

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClNO₂S
Molecular Mass
179.62464
Exact Mass
178.98077712
Charge
0
InChI
InChI=1S/C5H5NO2S.ClH/c1-3-4(5(7)8)9-2-6-3;/h2H,1H3,(H,7,8);1H
InChIKey
CCZDMKMGHUZRQQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ncsc1C(=O)O.Cl
Isomeric Smiles
c1(c(ncs1)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.0542607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8667232
LogD (pH = 7.4)
-2.9153903
Log P
0.5534311
Molar Refractivity
32.8982
Polarizability
12.360505
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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