Molecule

ID:96638

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₀Cl₂F₆N₄O₂
Molecular Mass
605.3590192
Exact Mass
604.08675058
Charge
0
InChI
InChI=1S/C26H20Cl2F6N4O2/c1-12-17(10-19(40-12)24(2,3)4)18-11-22(36-23(39)13-5-20(27)35-21(28)6-13)38(37-18)16-8-14(25(29,30)31)7-15(9-16)26(32,33)34/h5-11H,1-4H3,(H,36,39)
InChIKey
XCHXXJSDXQXBTB-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)Nc1cc(nn1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(oc1C)C(C)(C)C
Isomeric Smiles
n1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(cc(n1)c1c(oc(c1)C(C)(C)C)C)NC(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.643755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
8.264631
LogD (pH = 7.4)
8.264413
Log P
8.264648
Molar Refractivity
141.6999
Polarizability
52.189087
Polar Surface Area
72.95
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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