Molecule

ID:126709

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀O₅
Molecular Mass
352.3805
Exact Mass
352.13107374
Charge
0
InChI
InChI=1S/C21H20O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-19,22H,10-12H2/t16-,17-,18+,19-/m1/s1
InChIKey
SZJVIFMPKWMGSX-AKHDSKFASA-N
Canonic Smiles
OC[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)c1ccc(cc1)c1ccccc1
Isomeric Smiles
OC[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)c1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.374329
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6427593
LogD (pH = 7.4)
2.6427593
Log P
2.6427593
Molar Refractivity
94.8059
Polarizability
38.50716
Polar Surface Area
72.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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