Molecule

ID:95695

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClF₆N₄O
Molecular Mass
426.7440392
Exact Mass
426.06820806
Charge
0
InChI
InChI=1S/C16H13ClF6N4O/c1-8-12(13(17)27(2)26-8)3-4-24-14(28)25-11-6-9(15(18,19)20)5-10(7-11)16(21,22)23/h3-7H,1-2H3,(H2,24,25,28)
InChIKey
VHEWEAWJUSHWMG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N/C=C/c1c(C)nn(c1Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=C/NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
Calculated Properties
JChem
Acid pKa
12.658528
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.8426683
LogD (pH = 7.4)
3.8428776
Log P
3.8428826
Molar Refractivity
104.2033
Polarizability
32.555824
Polar Surface Area
58.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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