Molecule

ID:126120

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃FN₂O₃S
Molecular Mass
402.4823232
Exact Mass
402.14134183
Charge
0
InChI
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
InChIKey
FCBQJNCAKZSIAH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CC1CCN(CC1)CCS(=O)c1ccc2c(c1)oc(=O)[nH]2
Isomeric Smiles
c1cc(F)ccc1CC1CCN(CC1)CCS(=O)c1cc2oc(=O)[nH]c2cc1
Calculated Properties
JChem
Acid pKa
9.382549
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7478611
LogD (pH = 7.4)
2.4891758
Log P
2.9175131
Molar Refractivity
110.3305
Polarizability
41.626278
Polar Surface Area
58.64
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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