Molecule

ID:87453

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-6(10)8-4-2-3-7-5-11-12-9(7)8/h2-6H,10H2,1H3,(H,11,12)
InChIKey
HCYNVWJCCNTOAB-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc2c1[nH]nc2)N
Isomeric Smiles
n1cc2cccc(c2[nH]1)C(C)N
Calculated Properties
JChem
Acid pKa
13.260075
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.171214
LogD (pH = 7.4)
-1.4657412
Log P
0.8386511
Molar Refractivity
48.9653
Polarizability
19.900673
Polar Surface Area
54.7
Rotatable Bonds
1
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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