Molecule

ID:90554

General Information
Structure
Molecular Formula
C₈H₆ClNO₂S
Molecular Mass
215.65674
Exact Mass
214.98077712
Charge
0
InChI
InChI=1S/C8H6ClNO2S/c9-13(11,12)6-8-3-1-2-7(4-8)5-10/h1-4H,6H2
InChIKey
YNWYDZBBHOWDAE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)CS(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(Cc1cc(ccc1)C#N)Cl
Calculated Properties
JChem
Acid pKa
18.285799
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5377812
LogD (pH = 7.4)
1.5377812
Log P
1.5377812
Molar Refractivity
50.5612
Polarizability
20.125792
Polar Surface Area
57.93
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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