Molecule

ID:117281

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O₃
Molecular Mass
260.1693896
Exact Mass
260.04087675
Charge
0
InChI
InChI=1S/C10H7F3N2O3/c1-17-7-4-5(2-3-6(7)16)8-14-9(18-15-8)10(11,12)13/h2-4,16H,1H3
InChIKey
RNEGTPBAKCRJIQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)c1noc(n1)C(F)(F)F
Isomeric Smiles
c1(nc(no1)c1cc(c(cc1)O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.980696
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9460106
LogD (pH = 7.4)
2.9349487
Log P
2.9461536
Molar Refractivity
65.9802
Polarizability
20.25013
Polar Surface Area
68.38
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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