Molecule
ID:120558
General Information
Molecular Formula
C₁₄H₉N₃O₂
Molecular Mass
251.24016
Exact Mass
251.06947654
Charge
0
InChI
InChI=1S/C14H9N3O2/c1-8-9(6-15)13-16-11-4-2-3-5-12(11)17(13)14(19)10(8)7-18/h2-5,7,16H,1H3
InChIKey
IBNZIZFQROKZIY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)c(C=O)c(=O)n2c1[nH]c1c2cccc1
Isomeric Smiles
c12n(c(=O)c(c(c1C#N)C)C=O)c1c([nH]2)cccc1
Calculated Properties
JChem
Acid pKa
10.953435
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8271901
LogD (pH = 7.4)
0.8270762
Log P
0.8271916
Molar Refractivity
80.34
Polarizability
25.382027
Polar Surface Area
73.2
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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