Molecule

ID:97555

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₉N₂O
Molecular Mass
392.2196888
Exact Mass
392.0571169
Charge
0
InChI
InChI=1S/C14H9F9N2O/c1-26-8-4-2-7(3-5-8)9-6-10(25-24-9)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-6H,1H3,(H,24,25)
InChIKey
FUTCIVNJEZKLNS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(c1n[nH]c(c1)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
13.012772
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.052607
LogD (pH = 7.4)
5.052611
Log P
5.052612
Molar Refractivity
70.828
Polarizability
26.570171
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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