Molecule

ID:4638

General Information
Structure
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Molecular Formula
C₂₀H₁₉F₃N₂O₃
Molecular Mass
392.3716696
Exact Mass
392.13477714
Charge
0
InChI
InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
InChIKey
MEAQCLPMSVEOQF-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1ccccc1C(F)(F)F)Nc1ccccc1C(=O)O
Isomeric Smiles
N1(CCC(CC1)c1c(cccc1)C(F)(F)F)C(=O)Nc1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.5305867
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8191328
LogD (pH = 7.4)
1.4153595
Log P
4.7813835
Molar Refractivity
99.4066
Polarizability
36.01992
Polar Surface Area
69.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.68
LOG S
-4.59
Solubility (Water)
1.01e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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