Molecule

ID:2124

General Information
Structure
Molecular Formula
C₁₆H₁₄F₃NO₃S
Molecular Mass
357.3474696
Exact Mass
357.06464897
Charge
0
InChI
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKey
LUBHDINQXIHVLS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1C(F)(F)F)cccc2C(=S)N(CC(=O)O)C
Isomeric Smiles
C(F)(F)(F)c1c(OC)ccc2c(cccc12)C(=S)N(C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9489398
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7901837
LogD (pH = 7.4)
0.16112453
Log P
3.348745
Molar Refractivity
87.8924
Polarizability
33.608124
Polar Surface Area
49.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.25
LOG S
-4.67
Solubility (Water)
7.60e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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