Molecule
ID:40584
General Information
Molecular Formula
C₁₂H₁₀F₃NO₆
Molecular Mass
321.2061096
Exact Mass
321.04602171
Charge
0
InChI
InChI=1S/C12H10F3NO6/c1-21-10(17)9(11(18)22-2)7-4-3-6(12(13,14)15)5-8(7)16(19)20/h3-5,9H,1-2H3
InChIKey
MBAQGFLNQDHQCE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
Isomeric Smiles
c1(c([N+](=O)[O-])cc(C(F)(F)F)cc1)C(C(=O)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.357837
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4552336
LogD (pH = 7.4)
2.4505372
Log P
2.4552937
Molar Refractivity
66.4939
Polarizability
24.547855
Polar Surface Area
98.42
Rotatable Bonds
7
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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