Molecule

ID:76824

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₄O₃
Molecular Mass
280.3229
Exact Mass
280.15354052
Charge
0
InChI
InChI=1S/C13H20N4O3/c1-10(2)6-5-7-12(3)13(4,19)17(11(18)20-12)16-8-14-15-9-16/h6,8-9,19H,5,7H2,1-4H3
InChIKey
RSCFADZELGMIHL-UHFFFAOYSA-N
Canonic Smiles
CC(=CCCC1(C)OC(=O)N(C1(C)O)n1cnnc1)C
Isomeric Smiles
N1(n2cnnc2)C(=O)OC(C1(O)C)(CCC=C(C)C)C
Calculated Properties
JChem
Acid pKa
11.751046
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.625818
LogD (pH = 7.4)
0.62583244
Log P
0.62585217
Molar Refractivity
76.8912
Polarizability
28.130888
Polar Surface Area
80.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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