Molecule

ID:92988

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃NO₆
Molecular Mass
325.35692
Exact Mass
325.15253746
Charge
0
InChI
InChI=1S/C16H23NO6/c1-5-21-12(18)9-8-11-13(15(19)22-6-2)10(4)17-14(11)16(20)23-7-3/h17H,5-9H2,1-4H3
InChIKey
XIWFOZJXBPBGKP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1c([nH]c(c1C(=O)OCC)C)C(=O)OCC
Isomeric Smiles
[nH]1c(c(CCC(=O)OCC)c(c1C)C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.4932375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4778943
LogD (pH = 7.4)
2.4488566
Log P
2.4782813
Molar Refractivity
84.8181
Polarizability
32.397964
Polar Surface Area
94.69
Rotatable Bonds
11
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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