Molecule

ID:37826

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃NO₆
Molecular Mass
337.36762
Exact Mass
337.15253746
Charge
0
InChI
InChI=1S/C17H23NO6/c1-22-13-9-12(10-14(23-2)16(13)24-3)17(21)18-6-4-11(5-7-18)8-15(19)20/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKey
MFELEQGPYKOJMK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)N1CCC(CC1)CC(=O)O
Isomeric Smiles
C1N(CCC(C1)CC(=O)O)C(=O)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
3.813109
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.62964547
LogD (pH = 7.4)
-2.196399
Log P
1.0599365
Molar Refractivity
87.2764
Polarizability
33.484066
Polar Surface Area
85.3
Rotatable Bonds
6
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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