Molecule

ID:39188

General Information
Structure
Molecular Formula
C₂₁H₂₃NO₅
Molecular Mass
369.41102
Exact Mass
369.15762284
Charge
0
InChI
InChI=1S/C21H23NO5/c1-3-26-13(2)19(20(23)24)22-21(25)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1
InChIKey
CUBBXMGQJYSGLW-DJJJIMSYSA-N
Canonic Smiles
CCO[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
[C@H]([C@@H](OCC)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7768552
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6903641
LogD (pH = 7.4)
0.14205773
Log P
3.4149165
Molar Refractivity
100.0394
Polarizability
40.21151
Polar Surface Area
84.86
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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