Molecule

ID:53334

General Information
Structure
Molecular Formula
C₁₆H₂₀N₂O₄
Molecular Mass
304.341
Exact Mass
304.14230713
Charge
0
InChI
InChI=1S/C16H20N2O4/c1-4-22-16(21)12-13(19)11-6-5-8-17-14(11)18(15(12)20)9-7-10(2)3/h5-6,8,10,19H,4,7,9H2,1-3H3
InChIKey
FQBGHCGZOAYBTH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cccnc2n(c1=O)CCC(C)C
Isomeric Smiles
c1cnc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.9706535
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3735795
LogD (pH = 7.4)
-0.27069536
Log P
2.0186431
Molar Refractivity
82.4582
Polarizability
31.396101
Polar Surface Area
79.73
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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