Molecule

ID:97511

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClF₉N₂O
Molecular Mass
426.6647488
Exact Mass
426.01814455
Charge
0
InChI
InChI=1S/C14H8ClF9N2O/c1-27-7-4-2-6(3-5-7)9-8(15)10(26-25-9)11(16,17)12(18,19)13(20,21)14(22,23)24/h2-5H,1H3,(H,25,26)
InChIKey
ZMVAMPSKIYWHPY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(c1ccc(cc1)c1c(c(n[nH]1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Cl)C
Calculated Properties
JChem
Acid pKa
12.287615
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.656656
LogD (pH = 7.4)
5.656651
Log P
5.6566567
Molar Refractivity
75.6328
Polarizability
28.628656
Polar Surface Area
37.91
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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