Molecule

ID:14779

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c16-13(17)11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-8,15H,9H2,(H,16,17)
InChIKey
CFXLJICVRPHVAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)NCc1ccncc1
Isomeric Smiles
c1(cc(ccc1)C(=O)O)NCc1ccncc1
Calculated Properties
JChem
Acid pKa
4.604331
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.72375196
LogD (pH = 7.4)
-0.93866587
Log P
0.9248061
Molar Refractivity
65.9637
Polarizability
24.324717
Polar Surface Area
62.22
Rotatable Bonds
4
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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