Molecule

ID:97117

General Information
Structure
MolImage
Molecular Formula
C₁₄H₆F₆N₂O
Molecular Mass
332.2006592
Exact Mass
332.03843214
Charge
0
InChI
InChI=1S/C14H6F6N2O/c15-13(16,17)11-9-5-8(12(23)14(18,19)20)6-3-1-2-4-7(6)10(9)21-22-11/h1-5H,(H,21,22)
InChIKey
WRXMHIGGGYQBLJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1cc2c(c3c1cccc3)[nH]nc2C(F)(F)F
Isomeric Smiles
O=C(c1cc2c(c3ccccc13)[nH]nc2C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.929572
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.239459
LogD (pH = 7.4)
4.239447
Log P
4.2394595
Molar Refractivity
69.538
Polarizability
26.351183
Polar Surface Area
45.75
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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