Molecule

ID:45059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₄NO₂S
Molecular Mass
305.2480928
Exact Mass
305.01336235
Charge
0
InChI
InChI=1S/C12H7F4NO2S/c1-5-9(11(18)19)20-10(17-5)7-3-2-6(4-8(7)13)12(14,15)16/h2-4H,1H3,(H,18,19)
InChIKey
PLQSFZXGFFQSBZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1c1nc(c(s1)C(=O)O)C)C(F)(F)F
Isomeric Smiles
c1(sc(c(n1)C)C(=O)O)c1c(cc(C(F)(F)F)cc1)F
Calculated Properties
JChem
Acid pKa
3.06277
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.191533
LogD (pH = 7.4)
0.13178621
Log P
3.5987518
Molar Refractivity
74.1899
Polarizability
23.63256
Polar Surface Area
50.19
Rotatable Bonds
3
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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