Molecule

ID:115931

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₂
Molecular Mass
256.25998
Exact Mass
256.09602564
Charge
0
InChI
InChI=1S/C13H12N4O2/c18-12-6-8-17(13(19)16-12)7-5-11-14-9-3-1-2-4-10(9)15-11/h1-4,6,8H,5,7H2,(H,14,15)(H,16,18,19)
InChIKey
QREKMFKBXSFVHV-UHFFFAOYSA-N
Canonic Smiles
O=c1ccn(c(=O)[nH]1)CCc1nc2c([nH]1)cccc2
Isomeric Smiles
[nH]1c(=O)n(ccc1=O)CCc1nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
9.758212
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.46277034
LogD (pH = 7.4)
0.6835933
Log P
0.68929553
Molar Refractivity
68.4155
Polarizability
27.138994
Polar Surface Area
78.09
Rotatable Bonds
3
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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