Molecule

ID:50027

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-16-10-6-4-9(5-7-10)15-12-11(13)3-2-8-14-12/h2-8H,13H2,1H3,(H,14,15)
InChIKey
GAKVHRACPVAOAC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1ncccc1N
Isomeric Smiles
c1(Nc2ccc(cc2)OC)ncccc1N
Calculated Properties
JChem
Acid pKa
17.301228
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.270758
LogD (pH = 7.4)
1.7892834
Log P
1.8033595
Molar Refractivity
63.8644
Polarizability
23.816875
Polar Surface Area
60.17
Rotatable Bonds
3
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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