Molecule

ID:100587

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)8-5-4-6-2-1-3-7(10(16)17)9(6)15-8/h1-5H,(H,16,17)
InChIKey
BOMGNNBFJRPTER-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1nc(cc2)C(F)(F)F
Isomeric Smiles
n1c(ccc2cccc(c12)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.688226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.241984
LogD (pH = 7.4)
-0.2580033
Log P
3.0521822
Molar Refractivity
52.8372
Polarizability
20.408602
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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