Molecule

ID:5382

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆FNO₄S
Molecular Mass
337.3659432
Exact Mass
337.07840722
Charge
0
InChI
InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKey
MGUQWAOYPINSIT-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
3.9144351
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1404948
LogD (pH = 7.4)
0.4772788
Log P
3.7326074
Molar Refractivity
85.0462
Polarizability
32.628918
Polar Surface Area
83.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-4.16
Solubility (Water)
2.33e-02 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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