Molecule

ID:38705

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₃NO₆
Molecular Mass
433.45322
Exact Mass
433.15253746
Charge
0
InChI
InChI=1S/C25H23NO6/c1-31-17-11-10-16(23(27)12-17)13-26(14-24(28)29)25(30)32-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-12,22,27H,13-15H2,1H3,(H,28,29)
InChIKey
SFNQJVQTVYXPFN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
Isomeric Smiles
N(CC(=O)O)(C(=O)OCC1c2c(c3c1cccc3)cccc2)Cc1c(cc(cc1)OC)O
Calculated Properties
JChem
Acid pKa
3.4556777
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.929135
LogD (pH = 7.4)
0.5683149
Log P
3.9634655
Molar Refractivity
118.0366
Polarizability
46.708202
Polar Surface Area
96.3
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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