Molecule
ID:114022
General Information
Molecular Formula
C₉H₉N₃
Molecular Mass
159.18786
Exact Mass
159.0796473
Charge
0
InChI
InChI=1S/C9H9N3/c1-6-5-7-3-2-4-11-8(7)9(10)12-6/h2-5H,1H3,(H2,10,12)
InChIKey
YNNFXPYZPXATOD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2cccnc2c(n1)N
Isomeric Smiles
c1(nc(cc2c1nccc2)C)N
Calculated Properties
JChem
Acid pKa
19.625868
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.17232461
LogD (pH = 7.4)
0.7915611
Log P
0.81012976
Molar Refractivity
47.4278
Polarizability
18.978407
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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