Molecule
ID:94553
General Information
Molecular Formula
C₁₀H₄F₁₂N₂O
Molecular Mass
396.1323984
Exact Mass
396.0132014
Charge
0
InChI
InChI=1S/C10H4F12N2O/c1-3(25)24-5(2-4(23-24)7(13,14)15)6(11,12)8(16,17)9(18,19)10(20,21)22/h2H,1H3
InChIKey
FYYPSLRVVSIBQX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
Isomeric Smiles
n1(C(=O)C)c(cc(n1)C(F)(F)F)C(F)(C(F)(F)C(F)(F)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
18.904922
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7607155
LogD (pH = 7.4)
3.7607155
Log P
3.7607155
Molar Refractivity
54.4726
Polarizability
19.815077
Polar Surface Area
34.89
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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