Molecule

ID:96366

General Information
Structure
Molecular Formula
C₁₉H₁₄F₆O₃
Molecular Mass
404.3030792
Exact Mass
404.08471363
Charge
0
InChI
InChI=1S/C19H14F6O3/c1-27-16-6-4-12(9-17(16)28-2)15(26)5-3-11-7-13(18(20,21)22)10-14(8-11)19(23,24)25/h3-10H,1-2H3
InChIKey
MRYLNCSGCDJNSY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
O=C(c1ccc(c(c1)OC)OC)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.683563
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.33068
LogD (pH = 7.4)
5.33068
Log P
5.33068
Molar Refractivity
91.7508
Polarizability
32.768238
Polar Surface Area
35.53
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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