Molecule

ID:473

General Information
Structure
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Molecular Formula
C₂₄H₃₀F₂O₆
Molecular Mass
452.4882064
Exact Mass
452.20104512
Charge
0
InChI
InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKey
FEBLZLNTKCEFIT-VSXGLTOVSA-N
Canonic Smiles
OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
Isomeric Smiles
F[C@@]12[C@H]([C@H]3[C@@]([C@@]4(OC(O[C@@H]4C3)(C)C)C(=O)CO)(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@]21C
Calculated Properties
JChem
Acid pKa
13.351801
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6043986
LogD (pH = 7.4)
1.6043981
Log P
1.6043986
Molar Refractivity
111.4132
Polarizability
43.155457
Polar Surface Area
93.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.47
LOG S
-3.92
Solubility (Water)
5.47e-02 g/l
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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