Molecule

ID:96017

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FNO₅S
Molecular Mass
277.2693832
Exact Mass
277.04202171
Charge
0
InChI
InChI=1S/C10H12FNO5S/c1-17-9-3-2-7(6-8(9)11)18(15,16)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKey
IKNCFLBJOIZDAR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1F)S(=O)(=O)NCCC(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)OC)F)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0282187
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9338382
LogD (pH = 7.4)
-2.970328
Log P
0.50297934
Molar Refractivity
60.5762
Polarizability
24.096651
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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