Molecule

ID:96028

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄FNO₅S
Molecular Mass
339.3387632
Exact Mass
339.05767177
Charge
0
InChI
InChI=1S/C15H14FNO5S/c1-22-13-8-7-11(9-12(13)16)23(20,21)17-14(15(18)19)10-5-3-2-4-6-10/h2-9,14,17H,1H3,(H,18,19)
InChIKey
OMJZZPXZVHRBKD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1F)S(=O)(=O)NC(c1ccccc1)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)OC)F)NC(c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8436093
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.40038854
LogD (pH = 7.4)
-1.2903472
Log P
2.2023962
Molar Refractivity
80.2347
Polarizability
31.706896
Polar Surface Area
92.7
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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