Molecule

ID:65831

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₂S
Molecular Mass
215.65674
Exact Mass
214.98077712
Charge
0
InChI
InChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKey
HAQGVGPNKGGSMK-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)Cl)S(=O)(=O)CC#N
Calculated Properties
JChem
Acid pKa
16.618948
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4100989
LogD (pH = 7.4)
1.4100989
Log P
1.4100989
Molar Refractivity
49.6813
Polarizability
19.946121
Polar Surface Area
57.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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