Molecule

ID:51473

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃N₂O
Molecular Mass
232.2023496
Exact Mass
232.08234764
Charge
0
InChI
InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)
InChIKey
OFQAFLDKWBQAJI-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1c(n[nH]2)C(F)(F)F
Isomeric Smiles
c12c(n[nH]c1CC(CC2=O)(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.063948
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2000515
LogD (pH = 7.4)
2.1910827
Log P
2.2001674
Molar Refractivity
52.671
Polarizability
18.812576
Polar Surface Area
45.75
Rotatable Bonds
1
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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