Molecule

ID:59665

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆O₅
Molecular Mass
346.41744
Exact Mass
346.17802393
Charge
0
InChI
InChI=1S/C20H26O5/c1-19(2,3)13-6-8-20(9-7-13)11-16(21)15-5-4-14(10-17(15)25-20)24-12-18(22)23/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,22,23)/t13?,20-
InChIKey
WANGOBMTSMKKGJ-MWNWXDHYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)O[C@]1(CC2=O)CCC(CC1)C(C)(C)C
Isomeric Smiles
c12c(C(=O)C[C@]3(O1)CCC(C(C)(C)C)CC3)ccc(c2)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.111815
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3138989
LogD (pH = 7.4)
0.21385597
Log P
3.6735692
Molar Refractivity
92.6892
Polarizability
36.588276
Polar Surface Area
72.83
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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