Molecule

ID:10293

General Information
Structure
Molecular Formula
C₁₁H₁₁F₉O₃
Molecular Mass
362.1888688
Exact Mass
362.05644819
Charge
0
InChI
InChI=1S/C11H11F9O3/c1-5(2)7(22)23-4-6(21)3-8(12,13)9(14,15)10(16,17)11(18,19)20/h6,21H,1,3-4H2,2H3
InChIKey
BCTGGJURYOEMFV-UHFFFAOYSA-N
Canonic Smiles
OC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
Isomeric Smiles
C(C(C(C(CC(COC(=O)C(=C)C)O)(F)F)(F)F)(F)F)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.232126
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.004718
LogD (pH = 7.4)
4.004718
Log P
4.004718
Molar Refractivity
56.286
Polarizability
21.52229
Polar Surface Area
46.53
Rotatable Bonds
9
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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