Molecule

ID:113179

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClF₃NO₄S
Molecular Mass
359.7491296
Exact Mass
359.02059124
Charge
0
InChI
InChI=1S/C12H13ClF3NO4S/c13-9-2-4-10(5-3-9)22(20,21)17-7-8(12(14,15)16)1-6-11(18)19/h2-5,8,17H,1,6-7H2,(H,18,19)
InChIKey
VKHJEEXMUYSYLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(F)(F)F)CNS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(NCC(C(F)(F)F)CCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.6663659
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.67276925
LogD (pH = 7.4)
-0.85937744
Log P
2.5053144
Molar Refractivity
73.3099
Polarizability
28.733036
Polar Surface Area
83.47
Rotatable Bonds
7
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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