Molecule

ID:12350

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄O₄
Molecular Mass
294.30642
Exact Mass
294.13280508
Charge
0
InChI
InChI=1S/C13H18N4O4/c18-12(19)10-9-11(16-1-5-20-6-2-16)15-13(14-10)17-3-7-21-8-4-17/h9H,1-8H2,(H,18,19)
InChIKey
PLTAUCRWFSTPNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
Isomeric Smiles
c1(nc(cc(n1)N1CCOCC1)C(=O)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
2.2623165
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-0.8822579
LogD (pH = 7.4)
-1.1047786
Log P
-0.87954193
Molar Refractivity
76.8722
Polarizability
27.957785
Polar Surface Area
88.02
Rotatable Bonds
3
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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