Molecule

ID:95872

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₄NO₂S
Molecular Mass
343.2960728
Exact Mass
343.02901241
Charge
0
InChI
InChI=1S/C15H9F4NO2S/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,20H
InChIKey
SMJZNLXUOQEAPH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1
Isomeric Smiles
s1c(ccc1)C(=O)/C(=C/Nc1ccc(cc1)F)/C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.683137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2358565
LogD (pH = 7.4)
4.235854
Log P
4.2358565
Molar Refractivity
78.8186
Polarizability
28.01909
Polar Surface Area
46.17
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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