Molecule

ID:28363

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-10-4-3-5-12(6-10)15-9-11(7-13-2)8-14-15/h3-6,8-9,13H,7H2,1-2H3
InChIKey
LTSCKKGDKCAUBS-UHFFFAOYSA-N
Canonic Smiles
CNCc1cnn(c1)c1cccc(c1)C
Isomeric Smiles
n1(ncc(c1)CNC)c1cc(ccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.93366456
LogD (pH = 7.4)
0.493269
Log P
2.1308346
Molar Refractivity
62.7089
Polarizability
24.419275
Polar Surface Area
29.85
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
No Data Available
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Molecule Details
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References
Bioactivity
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