Molecule

ID:132761

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈N₂O₅
Molecular Mass
412.47882
Exact Mass
412.19982201
Charge
0
InChI
InChI=1S/C23H28N2O5/c1-16(2)13-20(22(27)28)24-21(26)19(14-17-9-5-3-6-10-17)25-23(29)30-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)
InChIKey
IBOXOGVHBFUSFH-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C
Isomeric Smiles
CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.8788087
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.33169
LogD (pH = 7.4)
0.73340636
Log P
3.957817
Molar Refractivity
111.7673
Polarizability
43.80897
Polar Surface Area
104.73
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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