Molecule

ID:96186

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇Cl₂F₃N₂O₄S
Molecular Mass
415.1718896
Exact Mass
413.94556773
Charge
0
InChI
InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-1-7(5-9(10)13(16,17)18)19-25(23,24)8-2-4-11(15)12(6-8)20(21)22/h1-6,19H
InChIKey
WDWMVCMIRYZHKD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])Nc1ccc(c(c1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
7.541592
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4833546
LogD (pH = 7.4)
4.285207
Log P
4.486833
Molar Refractivity
85.7982
Polarizability
32.43829
Polar Surface Area
91.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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