Molecule

ID:39634

General Information
Structure
Molecular Formula
C₁₂H₁₄F₃NO₄S
Molecular Mass
325.3040696
Exact Mass
325.05956359
Charge
0
InChI
InChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-4-8(6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)
InChIKey
KVNFXYSAEPLUHG-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.2852576
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4181952
LogD (pH = 7.4)
-0.8151333
Log P
2.6150439
Molar Refractivity
68.6604
Polarizability
26.719315
Polar Surface Area
83.47
Rotatable Bonds
5
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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