Molecule

ID:41999

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂F₃NO₂S
Molecular Mass
315.3107896
Exact Mass
315.05408429
Charge
0
InChI
InChI=1S/C14H12F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,2,7H2,1H3
InChIKey
HKPMEWPCXFJKTB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1csc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(nc(s1)c1cc(ccc1)C(F)(F)F)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
19.498064
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.060824
LogD (pH = 7.4)
4.0609565
Log P
4.060958
Molar Refractivity
82.795
Polarizability
27.664028
Polar Surface Area
39.19
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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