Molecule

ID:14800

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-8-12(9(2)15-14-8)7-10-3-5-11(13)6-4-10/h3-6H,7,13H2,1-2H3,(H,14,15)
InChIKey
NRJBRDIARLROID-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Cc1c(C)n[nH]c1C
Isomeric Smiles
c1(c(n[nH]c1C)C)Cc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
16.036211
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8398864
LogD (pH = 7.4)
1.8708221
Log P
1.8712294
Molar Refractivity
63.9242
Polarizability
23.162136
Polar Surface Area
54.7
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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