Molecule

ID:33120

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃
Molecular Mass
189.2569
Exact Mass
189.1265975
Charge
0
InChI
InChI=1S/C11H15N3/c1-7-4-9-10(5-8(7)2)14-11(13-9)6-12-3/h4-5,12H,6H2,1-3H3,(H,13,14)
InChIKey
JRKQGSCJUPQTJJ-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]c2c(n1)cc(c(c2)C)C
Isomeric Smiles
n1c2c([nH]c1CNC)cc(c(c2)C)C
Calculated Properties
JChem
Acid pKa
11.965787
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.7064917
LogD (pH = 7.4)
1.0097557
Log P
1.917862
Molar Refractivity
57.6259
Polarizability
23.43484
Polar Surface Area
40.71
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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