Molecule

ID:121325

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-9(2)12-8-11(13(16)17)14-15(12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
InChIKey
GNHJJSFGHMQPEQ-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(nn1c1ccccc1)C(=O)O)C
Isomeric Smiles
n1n(c(cc1C(=O)O)C(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.1664238
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8798231
LogD (pH = 7.4)
-0.26177856
Log P
3.1895542
Molar Refractivity
65.4492
Polarizability
25.184618
Polar Surface Area
55.12
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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