Molecule

ID:82380

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₃S
Molecular Mass
244.6549
Exact Mass
243.97094071
Charge
0
InChI
InChI=1S/C8H5ClN2O3S/c9-6-1-3-7(4-2-6)15(13,14)8(5-10)11-12/h1-4,12H
InChIKey
HJVLCJDWUSCNDF-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/S(=O)(=O)c1ccc(cc1)Cl)\C#N
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)/C(=N/O)/C#N
Calculated Properties
JChem
Acid pKa
2.7190313
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.40008485
LogD (pH = 7.4)
-0.54147094
Log P
1.8327883
Molar Refractivity
53.8825
Polarizability
21.458513
Polar Surface Area
90.52
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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