Molecule

ID:124288

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄O₂
Molecular Mass
244.24928
Exact Mass
244.09602564
Charge
0
InChI
InChI=1S/C12H12N4O2/c1-7-14-10(13)6-11(15-7)16-9-5-3-2-4-8(9)12(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
InChIKey
SBARVBWDZDOPTP-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(nc(n1)C)Nc1ccccc1C(=O)O
Isomeric Smiles
c1(nc(nc(c1)N)C)Nc1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.6308458
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.73755115
LogD (pH = 7.4)
0.497966
Log P
0.7260732
Molar Refractivity
68.4165
Polarizability
24.525398
Polar Surface Area
101.13
Rotatable Bonds
3
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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