Molecule

ID:83888

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₅
Molecular Mass
381.42172
Exact Mass
381.15762284
Charge
0
InChI
InChI=1S/C22H23NO5/c24-20(25)13-22(9-11-27-12-10-22)23-21(26)28-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25)
InChIKey
NNMNKVJISWGUDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(CCOCC1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
O1CCC(CC(=O)O)(NC(=O)OCC2c3c(cccc3)c3c2cccc3)CC1
Calculated Properties
JChem
Acid pKa
4.2040863
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2837013
LogD (pH = 7.4)
-0.43215165
Log P
2.5985203
Molar Refractivity
103.1477
Polarizability
41.32508
Polar Surface Area
84.86
Rotatable Bonds
6
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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