Molecule

ID:116384

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-3-16-9-6-5-8(7-10(9)17-4-2)11-14-15-12(13)18-11/h5-7H,3-4H2,1-2H3,(H2,13,15)
InChIKey
HSKPVJKAUZYNGJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1cc(c(cc1)OCC)OCC
Calculated Properties
JChem
Acid pKa
12.937222
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2330531
LogD (pH = 7.4)
1.233052
Log P
1.2330532
Molar Refractivity
78.6825
Polarizability
25.59263
Polar Surface Area
83.4
Rotatable Bonds
5
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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