Molecule

ID:34480

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃NO₃S
Molecular Mass
307.2887896
Exact Mass
307.04899891
Charge
0
InChI
InChI=1S/C12H12F3NO3S/c1-19-10(17)8-6-4-2-3-5-7(6)20-9(8)16-11(18)12(13,14)15/h2-5H2,1H3,(H,16,18)
InChIKey
AUBUTUXRWIGHTD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(sc2c1CCCC2)NC(=O)C(F)(F)F
Isomeric Smiles
c12CCCCc1c(c(s2)NC(=O)C(F)(F)F)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.815778
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5276937
LogD (pH = 7.4)
4.5123625
Log P
4.5278935
Molar Refractivity
67.6425
Polarizability
24.430183
Polar Surface Area
55.4
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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