Molecule

ID:122716

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₃NO₂S
Molecular Mass
277.2628096
Exact Mass
277.03843423
Charge
0
InChI
InChI=1S/C11H10F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/t8-,9?/m0/s1
InChIKey
IYXKNSQXIDNVDV-IENPIDJESA-N
Canonic Smiles
OC(=O)[C@@H]1CSC(N1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
N1[C@H](C(=O)O)CSC1c1ccc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
2.779666
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.32970342
LogD (pH = 7.4)
-0.3670479
Log P
0.34926954
Molar Refractivity
61.2451
Polarizability
23.295565
Polar Surface Area
49.33
Rotatable Bonds
3
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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