Molecule

ID:61846

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈N₂O₅
Molecular Mass
400.46812
Exact Mass
400.19982201
Charge
0
InChI
InChI=1S/C22H28N2O5/c1-27-19-9-8-18(14-20(19)28-2)23-16-22(26)10-12-24(13-11-22)21(25)29-15-17-6-4-3-5-7-17/h3-9,14,23,26H,10-13,15-16H2,1-2H3
InChIKey
JIURRPJXPXVRNK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NCC2(O)CCN(CC2)C(=O)OCc2ccccc2)ccc1OC
Isomeric Smiles
C(=O)(N1CCC(CC1)(CNc1cc(c(cc1)OC)OC)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.323294
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8823985
LogD (pH = 7.4)
1.9607166
Log P
1.9618129
Molar Refractivity
111.3186
Polarizability
42.632507
Polar Surface Area
80.26
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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