Molecule

ID:24909

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃N₂O₂
Molecular Mass
248.2017496
Exact Mass
248.07726226
Charge
0
InChI
InChI=1S/C10H11F3N2O2/c11-10(12,13)8-5-7(6-1-2-6)15(14-8)4-3-9(16)17/h5-6H,1-4H2,(H,16,17)
InChIKey
NSHHJMBUPYGXKS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(cc1C1CC1)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1)C1CC1)CCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.865324
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36378932
LogD (pH = 7.4)
-1.2281339
Log P
2.0031314
Molar Refractivity
63.6902
Polarizability
19.329365
Polar Surface Area
55.12
Rotatable Bonds
5
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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