Molecule

ID:72160

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClNO₂S
Molecular Mass
179.62464
Exact Mass
178.98077712
Charge
0
InChI
InChI=1S/C5H5NO2S.ClH/c7-5(8)1-4-2-9-3-6-4;/h2-3H,1H2,(H,7,8);1H
InChIKey
XNWMOBQIRBVDBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cscn1.Cl
Isomeric Smiles
s1cnc(c1)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.8202674
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.221717
LogD (pH = 7.4)
-2.6796453
Log P
0.37815058
Molar Refractivity
32.202
Polarizability
12.436548
Polar Surface Area
50.19
Rotatable Bonds
2
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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