Molecule

ID:9527

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₆N₂O
Molecular Mass
272.1471592
Exact Mass
272.03843214
Charge
0
InChI
InChI=1S/C9H6F6N2O/c10-8(11,12)5-1-4(7(18)17-16)2-6(3-5)9(13,14)15/h1-3H,16H2,(H,17,18)
InChIKey
GBBRFBSFWKFTMZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1cc(C(F)(F)F)cc(c1)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.610552
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.282298
LogD (pH = 7.4)
2.283097
Log P
2.2831073
Molar Refractivity
51.5679
Polarizability
17.576097
Polar Surface Area
55.12
Rotatable Bonds
3
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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