Molecule
ID:121317
General Information
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c16-10-6-4-9(5-7-10)12-14-13-11-3-1-2-8-15(11)12/h1-8,16H
InChIKey
YMDIQUOFZQEJGT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nnc2n1cccc2
Isomeric Smiles
n12c(nnc1cccc2)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.504811
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5200135
LogD (pH = 7.4)
1.5169225
Log P
1.5203027
Molar Refractivity
73.2351
Polarizability
23.271347
Polar Surface Area
50.42
Rotatable Bonds
1
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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