Molecule

ID:66041

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-15-10-4-3-8(7-9(10)11(13)14-15)12-16-5-2-6-17-12/h3-4,7,12H,2,5-6H2,1H3,(H2,13,14)
InChIKey
OGABMVRFQUBMIT-UHFFFAOYSA-N
Canonic Smiles
Nc1nn(c2c1cc(cc2)C1OCCCO1)C
Isomeric Smiles
c12c(nn(c1ccc(c2)C1OCCCO1)C)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2278103
LogD (pH = 7.4)
1.2286191
Log P
1.2286295
Molar Refractivity
76.5476
Polarizability
25.539272
Polar Surface Area
62.3
Rotatable Bonds
1
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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