Molecule

ID:40678

General Information
Structure
MolImage
Molecular Formula
C₁₃H₄F₅NO₃S
Molecular Mass
349.232776
Exact Mass
348.98320509
Charge
0
InChI
InChI=1S/C13H4F5NO3S/c14-8-9(15)11(17)13(12(18)10(8)16)22-23(20,21)7-3-1-6(5-19)2-4-7/h1-4H
InChIKey
HKXQPGWUQBZUIK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7596776
LogD (pH = 7.4)
3.7596776
Log P
3.7596776
Molar Refractivity
67.744
Polarizability
25.6493
Polar Surface Area
67.16
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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