Molecule

ID:117078

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-8-3-5-10(6-4-8)11-7-14-12(15-11)9(2)13/h3-7,9H,13H2,1-2H3,(H,14,15)
InChIKey
BAJSNTLCTIFMQR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1c[nH]c(n1)C(N)C
Isomeric Smiles
n1c([nH]cc1c1ccc(cc1)C)C(N)C
Calculated Properties
JChem
Acid pKa
12.94927
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.47427216
LogD (pH = 7.4)
1.1624887
Log P
2.168972
Molar Refractivity
61.1125
Polarizability
25.142155
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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