Molecule

ID:108

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₂F₂O₇
Molecular Mass
494.5248864
Exact Mass
494.2116098
Charge
0
InChI
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
InChIKey
BOBLHFUVNSFZPJ-JOYXJVLSSA-N
Canonic Smiles
CC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
Isomeric Smiles
F[C@@]12[C@H]([C@H]3[C@@]([C@](OC(=O)C)([C@H](C3)C)C(=O)COC(=O)C)(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@]21C
Calculated Properties
JChem
Acid pKa
13.553008
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2241013
LogD (pH = 7.4)
2.2241008
Log P
2.2241013
Molar Refractivity
120.6193
Polarizability
47.113922
Polar Surface Area
106.97
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.85
LOG S
-4.63
Solubility (Water)
1.16e-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
No Data Available
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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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