Molecule

ID:31379

General Information
Structure
Molecular Formula
C₈H₁₁ClFNO₂S
Molecular Mass
239.6948432
Exact Mass
239.0183055
Charge
0
InChI
InChI=1S/C8H10FNO2S.ClH/c9-7-1-3-8(4-2-7)13(11,12)6-5-10;/h1-4H,5-6,10H2;1H
InChIKey
DPTCRXQCFJRKIS-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)(=O)c1ccc(cc1)F.Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)F)CCN.Cl
Calculated Properties
JChem
Acid pKa
19.300293
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1750767
LogD (pH = 7.4)
-0.49075112
Log P
0.31146172
Molar Refractivity
47.7312
Polarizability
19.395306
Polar Surface Area
60.16
Rotatable Bonds
3
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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