Molecule

ID:65313

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(13)8(10)7-14-15/h4-7H,13H2,1-3H3
InChIKey
LBOHJOLQKZNKFB-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1cnn2C(=O)OC(C)(C)C
Isomeric Smiles
c1ccc2n(ncc2c1N)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4601505
LogD (pH = 7.4)
1.460438
Log P
1.4604416
Molar Refractivity
65.473
Polarizability
25.735668
Polar Surface Area
70.14
Rotatable Bonds
2
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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