Molecule

ID:113158

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c1-8-14-11-10(12(17)15-8)7-13-16(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,17)
InChIKey
IBHIMSDXHPVZAG-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
Isomeric Smiles
c12c(c(=O)[nH]c(n2)C)cnn1c1ccccc1
Calculated Properties
JChem
Acid pKa
9.272247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9484848
LogD (pH = 7.4)
0.9434248
Log P
0.94855005
Molar Refractivity
65.0049
Polarizability
23.907778
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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