Molecule

ID:122786

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₃S
Molecular Mass
303.2570296
Exact Mass
303.01769878
Charge
0
InChI
InChI=1S/C12H8F3NO3S/c13-12(14,15)19-8-3-1-7(2-4-8)11-16-6-9(20-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
InChIKey
KHIGNDLKHUZIEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cnc(s1)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1(ncc(s1)CC(=O)O)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
4.1044974
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4214482
LogD (pH = 7.4)
0.7448824
Log P
3.729697
Molar Refractivity
70.53
Polarizability
24.607185
Polar Surface Area
59.42
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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