Molecule
ID:95394
General Information
Molecular Formula
C₁₅H₆F₇NO₃S
Molecular Mass
413.2668624
Exact Mass
412.9956616
Charge
0
InChI
InChI=1S/C15H6F7NO3S/c16-4-1-2-5(9(18)8(4)17)23-6(24)3-27-14-12(21)10(19)7(15(25)26)11(20)13(14)22/h1-2H,3H2,(H,23,24)(H,25,26)
InChIKey
LPHPFODSWDZWBQ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1F)F)F)CSc1c(F)c(F)c(c(c1F)F)C(=O)O
Isomeric Smiles
S(c1c(c(c(c(c1F)F)C(=O)O)F)F)CC(=O)Nc1ccc(c(c1F)F)F
Calculated Properties
JChem
Acid pKa
1.9911969
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6407933
LogD (pH = 7.4)
0.3351087
Log P
3.8589108
Molar Refractivity
82.0974
Polarizability
29.01959
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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