Molecule

ID:53390

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇N₃O₄
Molecular Mass
351.35598
Exact Mass
351.12190604
Charge
0
InChI
InChI=1S/C19H17N3O4/c1-3-10-22-17-13(15(23)14(18(22)24)19(25)26-4-2)11-20-16(21-17)12-8-6-5-7-9-12/h3,5-9,11,23H,1,4,10H2,2H3
InChIKey
CEEHFWSNEHHQPJ-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c2nc(ncc2c(c(c1=O)C(=O)OCC)O)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2CC=C)C(=O)OCC)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.521505
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8292404
LogD (pH = 7.4)
0.71534854
Log P
2.8258798
Molar Refractivity
107.431
Polarizability
36.834595
Polar Surface Area
92.62
Rotatable Bonds
6
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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