Molecule

ID:118040

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-9-6-11(7-13)10(2)15(9)12-4-3-5-14-8-12/h3-6,8H,7,13H2,1-2H3
InChIKey
YGDPDRLUVBOFAB-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(n(c1C)c1cccnc1)C
Isomeric Smiles
n1(c(cc(c1C)CN)C)c1cnccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.1540816
LogD (pH = 7.4)
-1.7412019
Log P
0.3961
Molar Refractivity
72.4263
Polarizability
24.345707
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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