Molecule

ID:100540

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃NO₂
Molecular Mass
241.1660496
Exact Mass
241.0350631
Charge
0
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-6-3-1-2-4-8(6)15-9(7)10(16)17/h1-5H,(H,16,17)
InChIKey
CVSCZIGOYYGAGL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2ccccc2cc1C(F)(F)F
Isomeric Smiles
n1c(c(cc2ccccc12)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
0.52287453
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.878356
LogD (pH = 7.4)
-0.36809573
Log P
2.1838539
Molar Refractivity
52.8372
Polarizability
20.410095
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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