Molecule
ID:41895
General Information
Molecular Formula
C₄H₂ClNO₂S
Molecular Mass
163.58218
Exact Mass
162.94947699
Charge
0
InChI
InChI=1S/C4H2ClNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
InChIKey
HNJOKQPEJIWTRF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(s1)Cl
Isomeric Smiles
c1(sc(nc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2027745
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9386844
LogD (pH = 7.4)
-2.1088922
Log P
1.3360753
Molar Refractivity
33.3326
Polarizability
12.7384
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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