Molecule

ID:94276

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃NO₂S
Molecular Mass
223.1723696
Exact Mass
222.99148403
Charge
0
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)4-1-2-6(14)5(3-4)11(12)13/h1-3,14H
InChIKey
HUJMWBOFGAQSMR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1S)C(F)(F)F
Isomeric Smiles
Sc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.3992558
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9184887
LogD (pH = 7.4)
1.4690294
Log P
2.8842857
Molar Refractivity
47.3662
Polarizability
16.647394
Polar Surface Area
45.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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