Molecule

ID:38505

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₅
Molecular Mass
353.36856
Exact Mass
353.12632271
Charge
0
InChI
InChI=1S/C20H19NO5/c22-13(9-10-19(23)24)11-21-20(25)26-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-12H2,(H,21,25)(H,23,24)
InChIKey
OLPYMFLIIGLEOU-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(C(=O)CCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8896258
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0153449
LogD (pH = 7.4)
-0.5878791
Log P
2.631041
Molar Refractivity
94.5276
Polarizability
37.752857
Polar Surface Area
92.7
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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