Molecule

ID:97845

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆F₃NO₂S
Molecular Mass
297.2524496
Exact Mass
297.0071341
Charge
0
InChI
InChI=1S/C13H6F3NO2S/c14-13(15,16)7-5-9(17(18)19)12-8-3-1-2-4-10(8)20-11(12)6-7/h1-6H
InChIKey
KJLDQWABBAPGSX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc2c1c1ccccc1s2)C(F)(F)F
Isomeric Smiles
s1c2c(c(cc(c2)C(F)(F)F)[N+](=O)[O-])c2ccccc12
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.7626863
LogD (pH = 7.4)
4.7626863
Log P
4.7626863
Molar Refractivity
68.9308
Polarizability
26.9057
Polar Surface Area
45.82
Rotatable Bonds
2
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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