Molecule

ID:76424

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆ClNO₂S
Molecular Mass
249.75754
Exact Mass
249.05902744
Charge
0
InChI
InChI=1S/C10H15NO2S.ClH/c1-9-3-5-10(6-4-9)14(12,13)8-7-11-2;/h3-6,11H,7-8H2,1-2H3;1H
InChIKey
JKFNQSAKSVPDHT-UHFFFAOYSA-N
Canonic Smiles
CNCCS(=O)(=O)c1ccc(cc1)C.Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)CCNC.Cl
Calculated Properties
JChem
Acid pKa
19.270954
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5274003
LogD (pH = 7.4)
0.19441073
Log P
1.1147616
Molar Refractivity
57.3306
Polarizability
23.277405
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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