Molecule

ID:5071

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈F₃N₃O₆
Molecular Mass
441.3579296
Exact Mass
441.11476997
Charge
0
InChI
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKey
YVXVTLGIDOACBJ-SFHVURJKSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)OCC(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
Isomeric Smiles
CC(=O)Nc1ccc(cc1)OCC(O)(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.77173
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.7380228
LogD (pH = 7.4)
2.7380052
Log P
2.738023
Molar Refractivity
105.7954
Polarizability
37.89809
Polar Surface Area
133.48
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.61
LOG S
-5.61
Solubility (Water)
1.09e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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