Molecule

ID:83188

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₂S
Molecular Mass
215.65674
Exact Mass
214.98077712
Charge
0
InChI
InChI=1S/C8H6ClNO2S/c1-6-2-3-7(5-10)8(4-6)13(9,11)12/h2-4H,1H3
InChIKey
ZFQDREVAYVNITB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1S(=O)(=O)Cl)C
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1C#N)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2890663
LogD (pH = 7.4)
2.2890663
Log P
2.2890663
Molar Refractivity
51.015
Polarizability
20.020195
Polar Surface Area
57.93
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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