Molecule

ID:133282

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈Cl₂O₅
Molecular Mass
455.37142
Exact Mass
454.13137936
Charge
0
InChI
InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKey
YNNURTVKPVJVEI-GSLJADNHSA-N
Canonic Smiles
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](Cl)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl
Isomeric Smiles
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)Cl)C)O
Calculated Properties
JChem
Acid pKa
12.614311
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5758142
LogD (pH = 7.4)
3.5758116
Log P
3.5758142
Molar Refractivity
114.9669
Polarizability
44.969162
Polar Surface Area
80.67
Rotatable Bonds
4
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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