Molecule

ID:5464

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂F₃N₃O₂
Molecular Mass
429.4348896
Exact Mass
429.16641162
Charge
0
InChI
InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
InChIKey
SHSORWZDEKFFLP-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NCc1ccc(=O)[nH]c1
Isomeric Smiles
C(=O)(c1ccccc1NCc1ccc(=O)[nH]c1)Nc1ccc(CCC)c(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.117451
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.966162
LogD (pH = 7.4)
4.9662676
Log P
4.966345
Molar Refractivity
117.8429
Polarizability
41.577885
Polar Surface Area
70.23
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.06
LOG S
-5.5
Solubility (Water)
1.37e-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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