Molecule

ID:134258

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈F₂O₅
Molecular Mass
410.4515264
Exact Mass
410.19048044
Charge
0
InChI
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKey
WXURHACBFYSXBI-GQKYHHCASA-N
Canonic Smiles
OCC(=O)[C@@]1(O)[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
Isomeric Smiles
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F
Calculated Properties
JChem
Acid pKa
12.418192
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3418503
LogD (pH = 7.4)
1.3418462
Log P
1.3418504
Molar Refractivity
102.3163
Polarizability
39.40079
Polar Surface Area
94.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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