Molecule
ID:121007
General Information
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-8-9(2)14-15(10(8)3)12-6-4-11(13)5-7-12/h4-7H,13H2,1-3H3
InChIKey
AHNBIAXAROQNAM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)n1nc(c(c1C)C)C
Isomeric Smiles
n1(nc(c(c1C)C)C)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8982946
LogD (pH = 7.4)
2.071758
Log P
2.0744913
Molar Refractivity
63.9025
Polarizability
23.850786
Polar Surface Area
43.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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