Molecule

ID:95802

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆F₃NO₂S
Molecular Mass
343.3639496
Exact Mass
343.08538442
Charge
0
InChI
InChI=1S/C16H16F3NO2S/c17-16(18,19)11-4-3-5-13(8-11)22-9-12(21)10-23-15-7-2-1-6-14(15)20/h1-8,12,21H,9-10,20H2
InChIKey
USHTZDPKSCYLIH-UHFFFAOYSA-N
Canonic Smiles
OC(CSc1ccccc1N)COc1cccc(c1)C(F)(F)F
Isomeric Smiles
S(c1c(cccc1)N)CC(COc1cccc(c1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
14.062108
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4011667
LogD (pH = 7.4)
3.4043736
Log P
3.4044147
Molar Refractivity
86.2089
Polarizability
31.977997
Polar Surface Area
55.48
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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