Molecule

ID:43946

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₃O₂S
Molecular Mass
246.2057096
Exact Mass
245.99623506
Charge
0
InChI
InChI=1S/C10H5F3O2S/c11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-4H,(H,14,15)
InChIKey
HYHNPVVUDRTIJR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)cc(cc2)C(F)(F)F
Isomeric Smiles
c1cc(cc2c1cc(s2)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3227165
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3558654
LogD (pH = 7.4)
0.09595187
Log P
3.5171413
Molar Refractivity
52.4121
Polarizability
20.06215
Polar Surface Area
37.3
Rotatable Bonds
2
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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