Molecule

ID:87430

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-12-9-7(5-10)3-2-4-8(9)6-11-12/h2-4,6H,5,10H2,1H3
InChIKey
WZOAEPYOQRNXMC-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc2c1n(C)nc2
Isomeric Smiles
n1cc2cccc(c2n1C)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.4485283
LogD (pH = 7.4)
-1.5639757
Log P
0.54575217
Molar Refractivity
59.7625
Polarizability
19.816015
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
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Molecule Details
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References
Bioactivity
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