Molecule

ID:88923

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄
Molecular Mass
339.38504
Exact Mass
339.14705816
Charge
0
InChI
InChI=1S/C20H21NO4/c22-19(23)18-12-17(11-15-7-3-1-4-8-15)13-21(18)20(24)25-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,23)/t17?,18-/m1/s1
InChIKey
KOJYRKKMDHAISI-QRWMCTBCSA-N
Canonic Smiles
OC(=O)[C@H]1CC(CN1C(=O)OCc1ccccc1)Cc1ccccc1
Isomeric Smiles
N1([C@H](CC(C1)Cc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.936675
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2295446
LogD (pH = 7.4)
0.60565287
Log P
3.7999105
Molar Refractivity
93.034
Polarizability
36.336193
Polar Surface Area
66.84
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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