Molecule
ID:11929
General Information
Molecular Formula
C₂₁H₁₁F₅O₃
Molecular Mass
406.302256
Exact Mass
406.06283531
Charge
0
InChI
InChI=1S/C21H11F5O3/c22-15-16(23)18(25)20(19(26)17(15)24)29-21(27)28-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
InChIKey
CBBKZVZOEBSFQX-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1c(F)c(F)c(c(c1F)F)F)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(c(c(c(c1F)OC(=O)OCC1c2c(c3c1cccc3)cccc2)F)F)F)F
Calculated Properties
JChem
Acid pKa
17.125717
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.0991983
LogD (pH = 7.4)
6.0991983
Log P
6.0991983
Molar Refractivity
92.9084
Polarizability
35.55917
Polar Surface Area
35.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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