Molecule

ID:3813

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂O₆
Molecular Mass
358.38508
Exact Mass
358.14163842
Charge
0
InChI
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
InChIKey
MATGKVZWFZHCLI-LSDHHAIUSA-N
Canonic Smiles
COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O
Isomeric Smiles
c1c(c(ccc1C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O)O)OC
Calculated Properties
JChem
Acid pKa
9.644701
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.2917516
LogD (pH = 7.4)
3.28933
Log P
3.2917826
Molar Refractivity
95.6344
Polarizability
37.27576
Polar Surface Area
85.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.79
LOG S
-4.47
Solubility (Water)
1.21e-02 g/l
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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