Molecule

ID:51215

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₄
Molecular Mass
337.36916
Exact Mass
337.13140809
Charge
0
InChI
InChI=1S/C20H19NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-18H,1,7,12H2,(H,21,24)(H,22,23)
InChIKey
YVBLQCANYSFEBN-UHFFFAOYSA-N
Canonic Smiles
C=CCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)CC=C
Calculated Properties
JChem
Acid pKa
3.8211155
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.026616
LogD (pH = 7.4)
0.45586205
Log P
3.7084203
Molar Refractivity
93.7462
Polarizability
37.43842
Polar Surface Area
75.63
Rotatable Bonds
7
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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