Molecule

ID:114275

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-6-4-3-5-12-8(10)7(2)11-9(6)12/h3-5H,10H2,1-2H3
InChIKey
PQYHNIRIIDGFAA-UHFFFAOYSA-N
Canonic Smiles
Nc1c(C)nc2n1cccc2C
Isomeric Smiles
n12c(nc(c1N)C)c(ccc2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.83602625
LogD (pH = 7.4)
-0.019847205
Log P
0.66470605
Molar Refractivity
49.5228
Polarizability
17.945211
Polar Surface Area
43.32
Rotatable Bonds
0
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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