Molecule

ID:97109

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂F₁₀N₂O
Molecular Mass
392.151812
Exact Mass
392.00074489
Charge
0
InChI
InChI=1S/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)
InChIKey
JXOIMJFRROBTTE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(F)c(F)c(c(c1F)F)F)Nc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
N(c1c(c(c(c(c1F)F)F)F)F)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
Acid pKa
9.088755
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
4.545568
LogD (pH = 7.4)
4.537314
Log P
4.5456743
Molar Refractivity
68.2168
Polarizability
22.858282
Polar Surface Area
41.13
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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