Molecule

ID:96277

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅FO₄S
Molecular Mass
382.4048032
Exact Mass
382.06750818
Charge
0
InChI
InChI=1S/C21H15FO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H
InChIKey
YMOCKJOIASMJTF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/C=C/C(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)F)Oc1ccc(cc1)/C=C/C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.844776
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.249853
LogD (pH = 7.4)
5.249853
Log P
5.249853
Molar Refractivity
101.9758
Polarizability
39.378826
Polar Surface Area
60.44
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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