Molecule

ID:39454

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₄
Molecular Mass
367.4382
Exact Mass
367.17835829
Charge
0
InChI
InChI=1S/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,20-/m1/s1
InChIKey
VHZUUIWBAYOCDD-JLTOFOAXSA-N
Canonic Smiles
CC[C@H]([C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)C
Isomeric Smiles
CC[C@H]([C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
4.427314
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3557677
LogD (pH = 7.4)
1.5954075
Log P
4.4622045
Molar Refractivity
102.798
Polarizability
41.36471
Polar Surface Area
75.63
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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