Molecule

ID:53393

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅N₃O₄
Molecular Mass
349.3401
Exact Mass
349.10625598
Charge
0
InChI
InChI=1S/C19H15N3O4/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/h1,5-9,11,23H,4,10H2,2H3
InChIKey
OZMCUTNZSIQPOY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CC#C)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2CC#C)C(=O)OCC)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.387319
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2264143
LogD (pH = 7.4)
0.20673151
Log P
2.3372242
Molar Refractivity
105.8485
Polarizability
35.98698
Polar Surface Area
92.62
Rotatable Bonds
5
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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