Molecule

ID:93038

General Information
Structure
Molecular Formula
C₁₄H₉F₆NO₃
Molecular Mass
353.2165792
Exact Mass
353.04866247
Charge
0
InChI
InChI=1S/C14H9F6NO3/c1-2-24-12(23)7-5-21-9-4-6(13(15,16)17)3-8(14(18,19)20)10(9)11(7)22/h3-5H,2H2,1H3,(H,21,22)
InChIKey
JQOVUCWBEJXIOS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)c(cc(c2)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1cc(c(c2c1cc(cc2C(F)(F)F)C(F)(F)F)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.655492
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.593308
LogD (pH = 7.4)
4.593081
Log P
4.593317
Molar Refractivity
70.6815
Polarizability
26.431664
Polar Surface Area
59.42
Rotatable Bonds
5
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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