Molecule

ID:77443

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)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8,13H2,1-2H3
InChIKey
PARNNKGLJSIUFI-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)n1nc(cc1C)C
Isomeric Smiles
n1c(cc(n1c1ccc(cc1)CN)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4801608
LogD (pH = 7.4)
-0.5985004
Log P
1.5157642
Molar Refractivity
62.6343
Polarizability
24.333757
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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