Molecule

ID:99249

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂F₁₆N₂O₄
Molecular Mass
518.1083312
Exact Mass
517.97590807
Charge
0
InChI
InChI=1S/C10H2F16N2O4/c11-3(12,1(29)30)5(15,16)27-7(19,20)9(23,24)28(10(25,26)8(27,21)22)6(17,18)4(13,14)2(31)32/h(H,29,30)(H,31,32)
InChIKey
ATEOLKSFBUQJLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(N1C(F)(F)C(F)(F)N(C(C1(F)F)(F)F)C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
OC(=O)C(C(N1C(C(N(C(C1(F)F)(F)F)C(F)(F)C(F)(F)C(=O)O)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
-5.4613657
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.966805
LogD (pH = 7.4)
-0.96680504
Log P
6.09213
Molar Refractivity
61.2344
Polarizability
23.205473
Polar Surface Area
81.08
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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