Molecule

ID:39238

General Information
Structure
Molecular Formula
C₂₈H₂₆N₂O₅
Molecular Mass
470.51644
Exact Mass
470.18417194
Charge
0
InChI
InChI=1S/C28H26N2O5/c1-16-22(23-13-17(34-2)11-12-25(23)29-16)14-26(27(31)32)30-28(33)35-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-13,24,26,29H,14-15H2,1-2H3,(H,30,33)(H,31,32)
InChIKey
SRRMFPYHTJBBIA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CC(C(=O)O)NC(=O)OCC1c3ccccc3c3c1cccc3)c([nH]2)C
Isomeric Smiles
c1(ccc2c(c1)c(c([nH]2)C)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
Calculated Properties
JChem
Acid pKa
3.8232203
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1625237
LogD (pH = 7.4)
1.5907307
Log P
4.8422956
Molar Refractivity
131.8955
Polarizability
53.08278
Polar Surface Area
100.65
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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