Molecule

ID:38757

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₆
Molecular Mass
397.42112
Exact Mass
397.15253746
Charge
0
InChI
InChI=1S/C22H23NO6/c24-20(25)12-6-5-11-19(21(26)27)23-22(28)29-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,28)(H,24,25)(H,26,27)
InChIKey
WNGQUSSMDLUWLH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.485867
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.2688085
LogD (pH = 7.4)
-2.8662457
Log P
3.5813038
Molar Refractivity
104.5695
Polarizability
41.884438
Polar Surface Area
112.93
Rotatable Bonds
10
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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