Molecule

ID:53391

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₉N₃O₄
Molecular Mass
401.41466
Exact Mass
401.1375561
Charge
0
InChI
InChI=1S/C23H19N3O4/c1-2-30-23(29)18-19(27)17-13-24-20(16-11-7-4-8-12-16)25-21(17)26(22(18)28)14-15-9-5-3-6-10-15/h3-13,27H,2,14H2,1H3
InChIKey
FPSQFBLSEBYEOQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)Cc1ccccc1)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2Cc1ccccc1)C(=O)OCC)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.5605593
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8573368
LogD (pH = 7.4)
1.717202
Log P
3.820873
Molar Refractivity
122.8809
Polarizability
42.976543
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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