Molecule

ID:93072

General Information
Structure
Molecular Formula
C₁₂H₉F₃N₂O₃S
Molecular Mass
318.2716696
Exact Mass
318.02859782
Charge
0
InChI
InChI=1S/C12H9F3N2O3S/c13-12(14,15)8-5-6-17-11(7-8)20-9-1-3-10(4-2-9)21(16,18)19/h1-7H,(H2,16,18,19)
InChIKey
ZAYPIQKGAVDLTK-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccnc(c1)Oc1ccc(cc1)S(=O)(=O)N)(F)F
Isomeric Smiles
n1ccc(cc1Oc1ccc(cc1)S(=O)(=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.35253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3341322
LogD (pH = 7.4)
2.3337677
Log P
2.3341973
Molar Refractivity
68.587
Polarizability
26.337376
Polar Surface Area
82.28
Rotatable Bonds
4
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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