Molecule

ID:22107

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃O₄S
Molecular Mass
330.2790696
Exact Mass
330.01736443
Charge
0
InChI
InChI=1S/C14H9F3O4S/c15-14(16,17)9-6-7-12(11(8-9)13(18)19)22(20,21)10-4-2-1-3-5-10/h1-8H,(H,18,19)
InChIKey
KMPMAPHEKVRMEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1S(=O)(=O)c1ccccc1)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)S(=O)(=O)c1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.0935984
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.30078152
LogD (pH = 7.4)
-0.058759335
Log P
3.463512
Molar Refractivity
72.8201
Polarizability
27.956093
Polar Surface Area
71.44
Rotatable Bonds
4
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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