Molecule

ID:95752

General Information
Structure
Molecular Formula
C₁₄H₉ClF₆N₄O₂
Molecular Mass
414.6902792
Exact Mass
414.03182255
Charge
0
InChI
InChI=1S/C14H9ClF6N4O2/c1-25-10(15)8(9(23-25)14(19,20)21)12(26)27-24-11(22)6-2-4-7(5-3-6)13(16,17)18/h2-5H,1H3,(H2,22,24)
InChIKey
JBPZTNGNBOXGPA-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\OC(=O)c1c(Cl)n(nc1C(F)(F)F)C)/c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(c(c(n1C)Cl)C(=O)O/N=C(/c1ccc(cc1)C(F)(F)F)\N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9683535
LogD (pH = 7.4)
3.9759648
Log P
3.9760625
Molar Refractivity
94.1869
Polarizability
29.68768
Polar Surface Area
82.5
Rotatable Bonds
6
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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