Molecule

ID:28104

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O₂
Molecular Mass
268.27068
Exact Mass
268.09602564
Charge
0
InChI
InChI=1S/C14H12N4O2/c1-8-11(9-5-3-2-4-6-9)13-16-7-10(14(19)20)12(15)18(13)17-8/h2-7H,15H2,1H3,(H,19,20)
InChIKey
IIPMLIDJRAYXTO-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1)ncc(c2N)C(=O)O
Isomeric Smiles
n12c(c(c(n2)C)c2ccccc2)ncc(c1N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.324316
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7751887
LogD (pH = 7.4)
-0.9622475
Log P
1.9995161
Molar Refractivity
84.7112
Polarizability
28.565014
Polar Surface Area
93.51
Rotatable Bonds
2
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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