Molecule

ID:99469

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₂
Molecular Mass
217.1446496
Exact Mass
217.0350631
Charge
0
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
InChIKey
NJZFZLIOCDIELL-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)cc(cc2)OC(F)(F)F
Isomeric Smiles
N1c2c(cc(cc2)OC(F)(F)F)CC1=O
Calculated Properties
JChem
Acid pKa
13.101674
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5031617
LogD (pH = 7.4)
2.503161
Log P
2.5031617
Molar Refractivity
42.6552
Polarizability
16.540358
Polar Surface Area
38.33
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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