Molecule

ID:116210

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₄
Molecular Mass
293.31836
Exact Mass
293.1375561
Charge
0
InChI
InChI=1S/C14H19N3O4/c1-4-18-10-7-9(13-16-17-14(15)21-13)8-11(19-5-2)12(10)20-6-3/h7-8H,4-6H2,1-3H3,(H2,15,17)
InChIKey
WYZNHBCNZWXLEK-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(cc(c1OCC)OCC)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1cc(c(c(c1)OCC)OCC)OCC
Calculated Properties
JChem
Acid pKa
12.888254
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.4321897
LogD (pH = 7.4)
1.4321886
Log P
1.43219
Molar Refractivity
89.8943
Polarizability
29.969612
Polar Surface Area
92.63
Rotatable Bonds
7
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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