Molecule

ID:4852

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂F₃NO₅S
Molecular Mass
469.4739896
Exact Mass
469.11707847
Charge
0
InChI
InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1
InChIKey
ZNCZVHCYBGHCHA-XPIZARPCSA-N
Canonic Smiles
CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(F)(F)F)c1cccs1)C(=O)O)C(=O)O)C
Isomeric Smiles
FC(F)(F)c1ccc(cc1)C(=O)N1[C@@](C(=O)O)(CC(C)C)C[C@H](C(=O)O)[C@@H]1c1sccc1
Calculated Properties
JChem
Acid pKa
4.0991273
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.7928267
LogD (pH = 7.4)
-0.7144378
Log P
5.0074735
Molar Refractivity
109.9199
Polarizability
41.432106
Polar Surface Area
94.91
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.51
LOG S
-5.17
Solubility (Water)
3.17e-03 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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