Molecule

ID:16444

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-12(2,13)8-16-11-10(14-17-15-11)9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3
InChIKey
MCKCCWAGBLLCHN-UHFFFAOYSA-N
Canonic Smiles
CC(COc1nonc1c1ccccc1)(N)C
Isomeric Smiles
c1(c(non1)OCC(C)(C)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0760411
LogD (pH = 7.4)
-0.34681118
Log P
1.9321209
Molar Refractivity
64.9763
Polarizability
25.970633
Polar Surface Area
74.17
Rotatable Bonds
4
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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