Molecule

ID:38506

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄
Molecular Mass
339.38504
Exact Mass
339.14705816
Charge
0
InChI
InChI=1S/C20H21NO4/c22-19(23)11-5-6-12-21-20(24)25-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18H,5-6,11-13H2,(H,21,24)(H,22,23)
InChIKey
ULLSWWGYZWBPHK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCNC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CC(=O)O)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.1904635
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1190805
LogD (pH = 7.4)
0.40687296
Log P
3.4467955
Molar Refractivity
94.1386
Polarizability
37.678387
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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