Molecule

ID:98775

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₁₁O₃
Molecular Mass
412.1963752
Exact Mass
412.05325463
Charge
0
InChI
InChI=1S/C12H11F11O3/c1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h6,24H,1,3-4H2,2H3
InChIKey
LZKRGSPBGVICLV-UHFFFAOYSA-N
Canonic Smiles
OC(CC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)COC(=O)C(=C)C
Isomeric Smiles
O(CC(O)CC(C(F)(F)C(C(F)(F)F)(C(F)(F)F)F)(F)F)C(=O)C(=C)C
Calculated Properties
JChem
Acid pKa
14.232301
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.443697
LogD (pH = 7.4)
4.4436965
Log P
4.443697
Molar Refractivity
61.2281
Polarizability
23.363516
Polar Surface Area
46.53
Rotatable Bonds
10
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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