Molecule

ID:62141

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O₃
Molecular Mass
250.1745696
Exact Mass
250.05652682
Charge
0
InChI
InChI=1S/C9H9F3N2O3/c1-14-5(6(15)4-8(16)17-2)3-7(13-14)9(10,11)12/h3H,4H2,1-2H3
InChIKey
UOLRTZSSBYHGIG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cc(nn1C)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1)C(=O)CC(=O)OC)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.356453
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1805696
LogD (pH = 7.4)
1.1800963
Log P
1.1805758
Molar Refractivity
61.9566
Polarizability
18.653254
Polar Surface Area
61.19
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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