Molecule

ID:115130

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c1-8-2-4-9(5-3-8)16-11-10(6-15-16)12(17)14-7-13-11/h2-7H,1H3,(H,13,14,17)
InChIKey
OUNSZGRPBAHKHX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1ncc2c1nc[nH]c2=O
Isomeric Smiles
c12c(cnn1c1ccc(cc1)C)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
9.516784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4132355
LogD (pH = 7.4)
1.4103447
Log P
1.4132727
Molar Refractivity
65.5556
Polarizability
23.82964
Polar Surface Area
59.28
Rotatable Bonds
1
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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