Molecule

ID:17226

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
DOHYOMCAAAAAMG-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2c([nH]1)cccc2
Isomeric Smiles
c12c(nc([nH]1)CNC)cccc2
Calculated Properties
JChem
Acid pKa
11.485952
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7340839
LogD (pH = 7.4)
-0.011575198
Log P
0.8910193
Molar Refractivity
47.5435
Polarizability
19.908129
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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