Molecule

ID:54374

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3
InChIKey
KHIGSIBNOPKCOT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc(n2C)C
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.58707523
LogD (pH = 7.4)
0.3351536
Log P
0.77731884
Molar Refractivity
49.0063
Polarizability
19.328016
Polar Surface Area
43.84
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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