Molecule

ID:8049

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₇N₂
Molecular Mass
248.1009424
Exact Mass
248.01844565
Charge
0
InChI
InChI=1S/C7H3F7N2/c8-2-1(7(12,13)14)3(9)5(11)6(16-15)4(2)10/h16H,15H2
InChIKey
TVSDZBUZBHRNBV-UHFFFAOYSA-N
Canonic Smiles
NNc1c(F)c(F)c(c(c1F)F)C(F)(F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)C(F)(F)F)F)F)NN
Calculated Properties
JChem
Acid pKa
11.480825
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.734214
LogD (pH = 7.4)
2.752345
Log P
2.8135448
Molar Refractivity
42.604
Polarizability
14.000862
Polar Surface Area
38.05
Rotatable Bonds
2
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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