Molecule

ID:100545

General Information
Structure
Molecular Formula
C₁₁H₆F₃NO₂
Molecular Mass
241.1660496
Exact Mass
241.0350631
Charge
0
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)9-6-3-1-2-4-8(6)15-5-7(9)10(16)17/h1-5H,(H,16,17)
InChIKey
DPBXCLYXJCGTOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1C(F)(F)F)cccc2
Isomeric Smiles
n1cc(c(c2ccccc12)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.751712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.797588
LogD (pH = 7.4)
-0.6662045
Log P
2.4160275
Molar Refractivity
53.2092
Polarizability
20.406425
Polar Surface Area
50.19
Rotatable Bonds
2
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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