Molecule

ID:131261

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉NO₈
Molecular Mass
471.49966
Exact Mass
471.18931689
Charge
0
InChI
InChI=1S/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)
InChIKey
JPPMVSNCFXDOJX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC1C(OCc2ccccc2)OC2C(C1OC(C(=O)O)C)OC(OC2)c1ccccc1
Isomeric Smiles
CC(C(=O)O)OC1C(C(OC2C1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.5032012
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
1.0133623
LogD (pH = 7.4)
-0.37245753
Log P
3.0019784
Molar Refractivity
118.6018
Polarizability
47.653275
Polar Surface Area
112.55
Rotatable Bonds
8
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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