Molecule

ID:95434

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉Cl₂F₆N₃O₄
Molecular Mass
480.1460792
Exact Mass
478.98743046
Charge
0
InChI
InChI=1S/C15H9ClF6N3.ClHO4/c1-24-12(8-2-4-9(5-3-8)14(17,18)19)23-25-7-10(15(20,21)22)6-11(16)13(24)25;2-1(3,4)5/h2-7H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
KIGAXNJVMQVMSP-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.Clc1cc(c[n+]2c1n(C)c(n2)c1ccc(cc1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
[n+]12cc(cc(c1n(C)c(n2)c1ccc(cc1)C(F)(F)F)Cl)C(F)(F)F.[Cl](=O)(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
15.224818
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.406311
LogD (pH = 7.4)
2.406311
Log P
2.406311
Molar Refractivity
101.201
Polarizability
29.150621
Polar Surface Area
21.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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