Molecule

ID:54094

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-9-7-10(2)14-12(11(9)8-13)15-5-3-4-6-15/h7H,3-6H2,1-2H3
InChIKey
AZAOVFIBBQKZDL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(nc1N1CCCC1)C
Isomeric Smiles
C1CCCN1c1nc(cc(c1C#N)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3186197
LogD (pH = 7.4)
2.3641467
Log P
2.36476
Molar Refractivity
61.5385
Polarizability
22.56691
Polar Surface Area
39.92
Rotatable Bonds
1
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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