Molecule

ID:6222

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃F₃N₄O₅S
Molecular Mass
488.4806296
Exact Mass
488.13412552
Charge
0
InChI
InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKey
MYFMPKCOIMRDDD-KRWDZBQOSA-N
Canonic Smiles
CNS(=O)(=O)Nc1ccc(n(c1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccccc1
Isomeric Smiles
C(C(=O)[C@H](C(C)C)NC(=O)Cn1c(=O)c(ccc1c1ccccc1)NS(=O)(=O)NC)(F)(F)F
Calculated Properties
JChem
Acid pKa
8.174264
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.0260434
LogD (pH = 7.4)
0.9675841
Log P
1.026858
Molar Refractivity
115.9051
Polarizability
43.74993
Polar Surface Area
124.68
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.45
LOG S
-4.87
Solubility (Water)
6.59e-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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