Molecule

ID:97123

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇F₃N₂O₂
Molecular Mass
280.2020896
Exact Mass
280.04596213
Charge
0
InChI
InChI=1S/C13H7F3N2O2/c14-13(15,16)11-9-5-8(12(19)20)6-3-1-2-4-7(6)10(9)17-18-11/h1-5H,(H,17,18)(H,19,20)
InChIKey
ULOLQOQQOPYQIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(c3c1cccc3)[nH]nc2C(F)(F)F
Isomeric Smiles
n1c(c2c(c3ccccc3c(c2)C(=O)O)[nH]1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.520415
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2350161
LogD (pH = 7.4)
-0.16212776
Log P
3.207066
Molar Refractivity
65.3812
Polarizability
25.498373
Polar Surface Area
65.98
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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