Molecule

ID:97757

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O₂S
Molecular Mass
306.3040296
Exact Mass
306.06498333
Charge
0
InChI
InChI=1S/C12H13F3N2O2S/c1-2-19-10(18)7-16-11(20)17-9-5-3-8(4-6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H2,16,17,20)
InChIKey
UKBLVGBXWIMYFR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNC(=S)Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
N(c1ccc(cc1)C(F)(F)F)C(=S)NCC(=O)OCC
Calculated Properties
JChem
Acid pKa
9.4409685
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.8494418
LogD (pH = 7.4)
2.8457518
Log P
2.8494902
Molar Refractivity
74.0613
Polarizability
27.1394
Polar Surface Area
50.36
Rotatable Bonds
6
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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