Molecule

ID:58623

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₄
Molecular Mass
289.2866
Exact Mass
289.10625598
Charge
0
InChI
InChI=1S/C14H15N3O4/c1-3-21-13(19)8-6-9(7-4-5-7)15-11-10(8)12(18)16-14(20)17(11)2/h6-7H,3-5H2,1-2H3,(H,16,18,20)
InChIKey
HAQNRMKBCZSDCI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)C1CC1
Isomeric Smiles
c1c(nc2c(c1C(=O)OCC)c(=O)[nH]c(=O)n2C)C1CC1
Calculated Properties
JChem
Acid pKa
8.865165
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2590628
LogD (pH = 7.4)
1.2447884
Log P
1.25925
Molar Refractivity
73.8132
Polarizability
27.527369
Polar Surface Area
88.6
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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