Molecule

ID:54558

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O₂
Molecular Mass
244.1699896
Exact Mass
244.04596213
Charge
0
InChI
InChI=1S/C10H7F3N2O2/c1-17-9(16)7-5-2-3-14-8(5)15-4-6(7)10(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
YPPUPUYHVWZLJX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c2cc[nH]c2ncc1C(F)(F)F
Isomeric Smiles
c1(cnc2c(c1C(=O)OC)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.10954
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1030664
LogD (pH = 7.4)
2.103122
Log P
2.103123
Molar Refractivity
52.9392
Polarizability
19.68058
Polar Surface Area
54.98
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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