Molecule

ID:53332

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C14H16N2O4/c1-3-8-16-12-9(6-5-7-15-12)11(17)10(13(16)18)14(19)20-4-2/h5-7,17H,3-4,8H2,1-2H3
InChIKey
ZLAOFKBCQZTRLN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cccnc2n(c1=O)CCC
Isomeric Smiles
c1cnc2c(c1)c(O)c(c(=O)n2CCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.8468833
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5419977
LogD (pH = 7.4)
-1.0878186
Log P
1.2870554
Molar Refractivity
73.3086
Polarizability
27.730808
Polar Surface Area
79.73
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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