Molecule

ID:40160

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O₂
Molecular Mass
244.1699896
Exact Mass
244.04596213
Charge
0
InChI
InChI=1S/C10H7F3N2O2/c11-10(12,13)7-3-1-2-6(4-7)9-14-8(5-16)17-15-9/h1-4,16H,5H2
InChIKey
BXASARCCEDPFHU-UHFFFAOYSA-N
Canonic Smiles
OCc1onc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(noc1CO)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.835855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4328542
LogD (pH = 7.4)
2.4328525
Log P
2.4328542
Molar Refractivity
64.2018
Polarizability
19.474463
Polar Surface Area
59.15
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
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References
Bioactivity
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