Molecule

ID:61697

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃N₃O₂
Molecular Mass
291.2695496
Exact Mass
291.11946143
Charge
0
InChI
InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-8-7(6-18)9(17-16-8)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
InChIKey
MQTQWJKOXQOZDC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)c(n[nH]2)C(F)(F)F)OC(C)(C)C
Isomeric Smiles
c12c(n[nH]c1CCN(C(=O)OC(C)(C)C)C2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.0063
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1138577
LogD (pH = 7.4)
2.1138575
Log P
2.1138587
Molar Refractivity
66.8877
Polarizability
24.367487
Polar Surface Area
58.22
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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