Molecule

ID:71126

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃F₃N₂O₄
Molecular Mass
390.3127296
Exact Mass
390.08274157
Charge
0
InChI
InChI=1S/C19H13F3N2O4/c1-28-18(27)11-4-7-13-14(8-11)24-17(26)15(23-13)9-16(25)10-2-5-12(6-3-10)19(20,21)22/h2-9,23H,1H3,(H,24,26)/b15-9+
InChIKey
IWXIMLPEUGWLFE-OQLLNIDSSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccc(cc1)C(F)(F)F)/[nH]2
Isomeric Smiles
[nH]1/c(=C/C(=O)c2ccc(cc2)C(F)(F)F)/c(=O)[nH]c2cc(ccc12)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.592509
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.971347
LogD (pH = 7.4)
2.9710858
Log P
2.9713504
Molar Refractivity
98.6003
Polarizability
34.326077
Polar Surface Area
84.5
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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