Molecule

ID:38636

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉NO₄
Molecular Mass
349.37986
Exact Mass
349.13140809
Charge
0
InChI
InChI=1S/C21H19NO4/c23-20(24)14-6-5-11-22(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,6-10,19H,5,11-13H2,(H,23,24)
InChIKey
BVZYISLKDUHKRZ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC=C(C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CN(CC(=C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.259866
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0394516
LogD (pH = 7.4)
0.3098077
Log P
3.3016515
Molar Refractivity
97.9991
Polarizability
38.550392
Polar Surface Area
66.84
Rotatable Bonds
4
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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