Molecule

ID:71035

General Information
Structure
MolImage
Molecular Formula
C₁₁H₄F₆N₂O₂
Molecular Mass
310.1520792
Exact Mass
310.0176967
Charge
0
InChI
InChI=1S/C11H4F6N2O2/c12-10(13,14)5-3-7(11(15,16)17)19-8-4(5)1-2-6(18-8)9(20)21/h1-3H,(H,20,21)
InChIKey
DRAUWGYAQKRJFV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cc(c2c(n1)nc(cc2)C(=O)O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5466917
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4762933
LogD (pH = 7.4)
0.062246308
Log P
3.423213
Molar Refractivity
57.8548
Polarizability
20.678265
Polar Surface Area
63.08
Rotatable Bonds
3
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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