Molecule
ID:48250
General Information
Molecular Formula
C₁₃H₁₇N₃O₃
Molecular Mass
263.29238
Exact Mass
263.12699142
Charge
0
InChI
InChI=1S/C13H17N3O3/c1-2-19-13(18)9-3-4-11(10(14)7-9)16-6-5-15-12(17)8-16/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKey
WXPWKAUBYOFBDN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)N)N1CCNC(=O)C1
Isomeric Smiles
N1(c2c(cc(C(=O)OCC)cc2)N)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
13.703404
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.33541593
LogD (pH = 7.4)
0.33583492
Log P
0.33584046
Molar Refractivity
72.7954
Polarizability
26.754667
Polar Surface Area
84.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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