Molecule

ID:96025

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₇ClF₆N₄O₂
Molecular Mass
530.8500992
Exact Mass
530.0944228
Charge
0
InChI
InChI=1S/C23H17ClF6N4O2/c24-19-18(13-31-34(21(19)36)17-4-2-1-3-5-17)32-6-8-33(9-7-32)20(35)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h1-5,10-13H,6-9H2
InChIKey
VLVZYXSSBCJYOL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCN(CC1)c1cnn(c(=O)c1Cl)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(=O)c(c(N2CCN(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)cn1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.6049533
LogD (pH = 7.4)
4.6049557
Log P
4.6049557
Molar Refractivity
122.0599
Polarizability
43.240433
Polar Surface Area
56.22
Rotatable Bonds
5
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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