Molecule

ID:66399

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂FNO₂S
Molecular Mass
289.3246832
Exact Mass
289.05727785
Charge
0
InChI
InChI=1S/C15H12FNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
InChIKey
UXCQPEDHCCJBNL-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)F
Isomeric Smiles
C(c1ccc(cc1)F)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
12.672885
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6177684
LogD (pH = 7.4)
1.6177661
Log P
1.6177684
Molar Refractivity
84.0564
Polarizability
29.488539
Polar Surface Area
38.5
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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