Molecule

ID:100674

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₇N₂
Molecular Mass
312.1862024
Exact Mass
312.04974577
Charge
0
InChI
InChI=1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21)
InChIKey
JZKFJUIBEKMWRF-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(c1n[nH]c(c1)c1ccccc1)(F)F)(F)F)(F)F
Isomeric Smiles
n1c(C(F)(F)C(F)(F)C(F)(F)F)cc(c2ccccc2)[nH]1
Calculated Properties
JChem
Acid pKa
12.9633665
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.509636
LogD (pH = 7.4)
4.5096393
Log P
4.5096407
Molar Refractivity
59.6968
Polarizability
22.296223
Polar Surface Area
28.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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