Molecule

ID:5433

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₄N₂O₂S
Molecular Mass
340.3369528
Exact Mass
340.08686164
Charge
0
InChI
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
InChIKey
BBUDQLKRZPRPFD-LLVKDONJSA-N
Canonic Smiles
FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F
Isomeric Smiles
c1c2CN[C@@H](CF)Cc2ccc1S(=O)(=O)NCCC(F)(F)F
Calculated Properties
JChem
Acid pKa
10.292216
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.024712367
LogD (pH = 7.4)
1.4697233
Log P
1.6880822
Molar Refractivity
73.8425
Polarizability
28.426247
Polar Surface Area
58.2
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-3.23
Solubility (Water)
2.03e-01 g/l
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
References
Bioactivity
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