Molecule

ID:118447

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄
Molecular Mass
339.38504
Exact Mass
339.14705816
Charge
0
InChI
InChI=1S/C20H21NO4/c22-19(23)18-8-6-16(7-9-18)17-10-12-21(13-11-17)20(24)25-14-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,22,23)
InChIKey
XAOKKIBZXDQKGS-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1ccc(cc1)C(=O)O)OCc1ccccc1
Isomeric Smiles
C(=O)(N1CCC(c2ccc(C(=O)O)cc2)CC1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.0673985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2447097
LogD (pH = 7.4)
0.5704546
Log P
3.6896002
Molar Refractivity
94.5373
Polarizability
36.305656
Polar Surface Area
66.84
Rotatable Bonds
5
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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