Molecule

ID:122759

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c1-8-10(11(16)17)7-13-12(14-8)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKey
QFUZUVPKPJDREO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1C)Nc1ccccc1
Isomeric Smiles
c1(c(nc(nc1)Nc1ccccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.73435
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.17775942
LogD (pH = 7.4)
-1.3398737
Log P
1.9574003
Molar Refractivity
63.0022
Polarizability
23.38113
Polar Surface Area
75.11
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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