Molecule

ID:5229

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂F₄N₄O₄S
Molecular Mass
490.4716928
Exact Mass
490.12978908
Charge
0
InChI
InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1
InChIKey
JLPXDVXMMYRTKN-ZOBUZTSGSA-N
Canonic Smiles
N#CC1(CC1)NC(=O)[C@H](CS(=O)(=O)C[C@@H]1CCC(=O)N1)N[C@H](C(F)(F)F)c1ccc(cc1)F
Isomeric Smiles
c1(ccc(cc1)[C@H](N[C@H](C(=O)NC1(CC1)C#N)CS(=O)(=O)C[C@@H]1CCC(=O)N1)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
6.1100698
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.08245252
LogD (pH = 7.4)
-0.6374089
Log P
0.16599138
Molar Refractivity
107.0363
Polarizability
41.90891
Polar Surface Area
128.16
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.49
LOG S
-3.37
Solubility (Water)
2.10e-01 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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