Molecule

ID:94582

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₁₂N₂O
Molecular Mass
430.2331984
Exact Mass
430.09145172
Charge
0
InChI
InChI=1S/C12H14F12N2O/c1-5(2)26-6(3-7(25,9(13,14)15)10(16,17)18)4-8(27,11(19,20)21)12(22,23)24/h5,27H,3-4,25H2,1-2H3
InChIKey
KTJWZTDGPOHELR-UHFFFAOYSA-N
Canonic Smiles
CC(/N=C(\CC(C(F)(F)F)(C(F)(F)F)O)/CC(C(F)(F)F)(C(F)(F)F)N)C
Isomeric Smiles
N(=C(\CC(C(F)(F)F)(C(F)(F)F)O)/CC(N)(C(F)(F)F)C(F)(F)F)\C(C)C
Calculated Properties
JChem
Acid pKa
7.8573456
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5921664
LogD (pH = 7.4)
3.5052834
Log P
3.6361046
Molar Refractivity
67.6967
Polarizability
24.822023
Polar Surface Area
58.61
Rotatable Bonds
9
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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