Molecule

ID:79257

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3,(H2,14,16)
InChIKey
UDPIXPRXGOYJKB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Oc1ncccc1C(=O)N
Isomeric Smiles
O(c1c(cccn1)C(=O)N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
12.4856415
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2143726
LogD (pH = 7.4)
2.214383
Log P
2.2143798
Molar Refractivity
64.575
Polarizability
24.359703
Polar Surface Area
65.21
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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