Molecule

ID:53647

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂N₂O₂
Molecular Mass
212.1529464
Exact Mass
212.03973388
Charge
0
InChI
InChI=1S/C9H6F2N2O2/c10-6-2-1-5(7(11)4-6)3-8-12-13-9(14)15-8/h1-2,4H,3H2,(H,13,14)
InChIKey
GLFFKBACPQWXCX-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)Cc1nnc(o1)O
Isomeric Smiles
o1c(nnc1Cc1c(cc(cc1)F)F)O
Calculated Properties
JChem
Acid pKa
3.717122
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4403316
LogD (pH = 7.4)
0.3393461
Log P
1.5781786
Molar Refractivity
48.0332
Polarizability
17.052523
Polar Surface Area
59.15
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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