Molecule

ID:42613

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)(H,16,17)
InChIKey
AHAACQWBYCPTNV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1NCc1ccccc1
Isomeric Smiles
c1(c(NCc2ccccc2)nccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4896672
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1805539
LogD (pH = 7.4)
0.45172527
Log P
1.1988951
Molar Refractivity
66.2772
Polarizability
24.3295
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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