Molecule

ID:35809

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N₃O₂
Molecular Mass
245.1580496
Exact Mass
245.04121111
Charge
0
InChI
InChI=1S/C9H6F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h2-3H,1H3,(H,16,17)
InChIKey
DAMOOHCQZZFUPI-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n2c(n1)c(cn2)C(=O)O)C(F)(F)F
Isomeric Smiles
c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4665267
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.785438
LogD (pH = 7.4)
-2.1457422
Log P
1.2397753
Molar Refractivity
61.4725
Polarizability
18.03869
Polar Surface Area
67.49
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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