Molecule

ID:42769

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂S
Molecular Mass
251.2255296
Exact Mass
251.02278416
Charge
0
InChI
InChI=1S/C9H8F3NO2S/c10-9(11,12)15-7-3-1-2-6(4-7)14-5-8(13)16/h1-4H,5H2,(H2,13,16)
InChIKey
OSWPIGUFRZPHBQ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)COc1cccc(c1)OC(F)(F)F
Isomeric Smiles
c1cc(cc(c1)OC(F)(F)F)OCC(=S)N
Calculated Properties
JChem
Acid pKa
11.118515
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7967417
LogD (pH = 7.4)
2.7968187
Log P
2.8075964
Molar Refractivity
51.4892
Polarizability
21.132387
Polar Surface Area
44.48
Rotatable Bonds
5
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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