Molecule

ID:95871

General Information
Structure
MolImage
Molecular Formula
C₁₇H₈F₉NO₂S
Molecular Mass
461.3015488
Exact Mass
461.01320348
Charge
0
InChI
InChI=1S/C17H8F9NO2S/c18-15(19,20)8-4-9(16(21,22)23)6-10(5-8)27-7-11(14(29)17(24,25)26)13(28)12-2-1-3-30-12/h1-7,27H
InChIKey
RZVGGYZMZJMOBS-UHFFFAOYSA-N
Canonic Smiles
O=C(/C(=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)C(F)(F)F)c1cccs1
Isomeric Smiles
s1c(ccc1)C(=O)/C(=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.6785965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.848851
LogD (pH = 7.4)
5.8488297
Log P
5.848851
Molar Refractivity
90.5496
Polarizability
31.322853
Polar Surface Area
46.17
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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