Molecule
ID:58443
General Information
Molecular Formula
C₁₄H₉N₃
Molecular Mass
219.24136
Exact Mass
219.0796473
Charge
0
InChI
InChI=1S/C14H9N3/c1-2-6-10-9(5-1)13-14(16-10)17-12-8-4-3-7-11(12)15-13/h1-8H,(H,16,17)
InChIKey
LCKIWLDOHFUYDV-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)nc1c(n2)[nH]c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c1c([nH]2)nc2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
12.696635
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.169892
LogD (pH = 7.4)
3.170027
Log P
3.1700306
Molar Refractivity
64.4452
Polarizability
28.3143
Polar Surface Area
41.57
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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