Molecule

ID:115461

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c1-8-10-7-13-16(9-5-3-2-4-6-9)11(10)12(17)15-14-8/h2-7H,1H3,(H,15,17)
InChIKey
QRGZOYXSZJBBRC-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1n(nc2)c1ccccc1)C
Isomeric Smiles
c12c(cnn1c1ccccc1)c(n[nH]c2=O)C
Calculated Properties
JChem
Acid pKa
10.811985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84085184
LogD (pH = 7.4)
0.84070474
Log P
0.84085375
Molar Refractivity
64.2355
Polarizability
23.915672
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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