Molecule

ID:71632

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₂
Molecular Mass
227.21876
Exact Mass
227.06947654
Charge
0
InChI
InChI=1S/C12H9N3O2/c16-11-8-3-1-2-4-9(8)12(17)15(11)7-10-13-5-6-14-10/h1-6H,7H2,(H,13,14)
InChIKey
RRAMJPGYKFBBSF-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2ncc[nH]2)C(=O)c2c1cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)Cc1ncc[nH]1
Calculated Properties
JChem
Acid pKa
12.594542
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.02761778
LogD (pH = 7.4)
0.572205
Log P
0.59626865
Molar Refractivity
61.1059
Polarizability
22.413387
Polar Surface Area
66.06
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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