Molecule

ID:65732

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂F₂N₂O₂
Molecular Mass
230.2112864
Exact Mass
230.08668407
Charge
0
InChI
InChI=1S/C10H12F2N2O2/c1-10(2,3)16-9(15)14-8-6(11)4-13-5-7(8)12/h4-5H,1-3H3,(H,13,14,15)
InChIKey
GNWNEMPHMVGLOJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(F)cncc1F)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1NC(=O)OC(C)(C)C)F)F
Calculated Properties
JChem
Acid pKa
11.221493
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9519327
LogD (pH = 7.4)
1.9518762
Log P
1.9519384
Molar Refractivity
54.6261
Polarizability
20.072323
Polar Surface Area
51.22
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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