Molecule

ID:83772

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c13-15-14-10-7-11(17)16-6-2-4-8-3-1-5-9(10)12(8)16/h1,3,5,7H,2,4,6H2
InChIKey
LRWNORLHUYWPME-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1cc(=O)n2c3c1cccc3CCC2
Isomeric Smiles
n12c(=O)cc(c3cccc(c13)CCC2)N=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
4.4400244
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3784442
LogD (pH = 7.4)
1.3682612
Log P
1.482164
Molar Refractivity
64.4905
Polarizability
23.203022
Polar Surface Area
49.74
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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