Molecule

ID:38491

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₄
Molecular Mass
337.36916
Exact Mass
337.13140809
Charge
0
InChI
InChI=1S/C20H19NO4/c22-18(23)20(10-5-11-20)21-19(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17H,5,10-12H2,(H,21,24)(H,22,23)
InChIKey
QGLSMDZVGLRTKH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CCC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7080789
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8238316
LogD (pH = 7.4)
0.31263256
Log P
3.614833
Molar Refractivity
91.9352
Polarizability
36.9484
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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