Molecule

ID:9500

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(16)17-18)2-6(3-5)9(13,14)15/h1-3,18H,(H2,16,17)
InChIKey
GGAPMNUHESBFNK-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
Isomeric Smiles
c1c(cc(cc1/C(=N/O)/N)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.6625485
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6091943
LogD (pH = 7.4)
2.448617
Log P
2.6462295
Molar Refractivity
51.0276
Polarizability
17.674679
Polar Surface Area
58.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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