Molecule

ID:87428

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-12-9-3-2-7(5-10)4-8(9)6-11-12/h2-4,6H,5,10H2,1H3
InChIKey
ILYZCZGIDUYDOI-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)cnn2C
Isomeric Smiles
n1cc2cc(ccc2n1C)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.4277482
LogD (pH = 7.4)
-1.3881458
Log P
0.54575217
Molar Refractivity
59.7625
Polarizability
19.814863
Polar Surface Area
43.84
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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