Molecule

ID:100541

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)7-5-15-8-4-2-1-3-6(8)9(7)10(16)17/h1-5H,(H,16,17)
InChIKey
WBOBVHAOJMZKLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c2ccccc2ncc1C(F)(F)F
Isomeric Smiles
n1cc(c(c2ccccc12)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4599738
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.62977
LogD (pH = 7.4)
-0.72247684
Log P
2.6663318
Molar Refractivity
53.2092
Polarizability
20.407867
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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