Molecule

ID:13032

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃N₃O₂
Molecular Mass
249.1898096
Exact Mass
249.07251124
Charge
0
InChI
InChI=1S/C9H10F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h3-4,6,14H,2H2,1H3,(H,16,17)
InChIKey
RGGRSXDCXFADGM-UHFFFAOYSA-N
Canonic Smiles
CC1CC(n2c(N1)c(cn2)C(=O)O)C(F)(F)F
Isomeric Smiles
n12c(NC(CC1C(F)(F)F)C)c(cn2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.06546
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.114216
LogD (pH = 7.4)
-1.5477086
Log P
1.590631
Molar Refractivity
64.1002
Polarizability
18.723482
Polar Surface Area
67.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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