Molecule

ID:44307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₄NO₂S
Molecular Mass
305.2480928
Exact Mass
305.01336235
Charge
0
InChI
InChI=1S/C12H7F4NO2S/c13-9-3-6(1-2-8(9)12(14,15)16)11-17-7(5-20-11)4-10(18)19/h1-3,5H,4H2,(H,18,19)
InChIKey
UKVOEFKMYPJICK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1cc(c(cc1c1scc(n1)CC(=O)O)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.014495
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1917048
LogD (pH = 7.4)
0.5422763
Log P
3.7009578
Molar Refractivity
73.4937
Polarizability
23.697357
Polar Surface Area
50.19
Rotatable Bonds
4
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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