Molecule

ID:39967

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₂
Molecular Mass
227.21876
Exact Mass
227.06947654
Charge
0
InChI
InChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17)
InChIKey
CWPWTXZTZCRWLW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(cc(c1=O)C#N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
2.5003543
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0021288
LogD (pH = 7.4)
-1.0377536
Log P
0.9047168
Molar Refractivity
60.5322
Polarizability
22.69232
Polar Surface Area
73.2
Rotatable Bonds
2
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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