Molecule

ID:53385

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O₄
Molecular Mass
311.29212
Exact Mass
311.09060591
Charge
0
InChI
InChI=1S/C16H13N3O4/c1-2-23-16(22)11-12(20)10-8-17-13(9-6-4-3-5-7-9)18-14(10)19-15(11)21/h3-8H,2H2,1H3,(H2,17,18,19,20,21)
InChIKey
JRXRYRBBSMBEAE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(=O)[nH]c2c(c1O)cnc(n2)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)[nH]2)C(=O)OCC)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.457554
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1963649
LogD (pH = 7.4)
0.13248675
Log P
2.2543519
Molar Refractivity
95.1524
Polarizability
31.569935
Polar Surface Area
101.41
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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