Molecule

ID:80931

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃
Molecular Mass
276.29114
Exact Mass
276.12224039
Charge
0
InChI
InChI=1S/C13H16N4O3/c1-20-8-4-7-15-12(18)11-16-10-6-3-2-5-9(10)13(19)17(11)14/h2-3,5-6H,4,7-8,14H2,1H3,(H,15,18)
InChIKey
XJQVYCQCXYYPAR-UHFFFAOYSA-N
Canonic Smiles
COCCCNC(=O)c1nc2ccccc2c(=O)n1N
Isomeric Smiles
n1(c(nc2ccccc2c1=O)C(=O)NCCCOC)N
Calculated Properties
JChem
Acid pKa
14.149703
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.13378595
LogD (pH = 7.4)
-0.13372423
Log P
-0.13372336
Molar Refractivity
76.2967
Polarizability
27.569073
Polar Surface Area
97.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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