Molecule

ID:77051

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂S₂
Molecular Mass
253.76938
Exact Mass
252.99979831
Charge
0
InChI
InChI=1S/C8H12ClNO2S2/c1-8(2,3)10-14(11,12)7-5-4-6(9)13-7/h4-5,10H,1-3H3
InChIKey
VPZSRWXWBIVADA-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccc(s1)Cl)(C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(s1)Cl)NC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.194232
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5726137
LogD (pH = 7.4)
2.5165877
Log P
2.573391
Molar Refractivity
57.1486
Polarizability
23.698254
Polar Surface Area
46.17
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
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Molecule Details
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References
Bioactivity
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