Molecule

ID:25141

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-8-6-7-10-13(9(8)2)15-11(14-10)4-3-5-12(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
JZEWEUNDKAZCDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c([nH]1)ccc(c2C)C
Isomeric Smiles
n1c2c([nH]c1CCCC(=O)O)ccc(c2C)C
Calculated Properties
JChem
Acid pKa
4.4516096
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2165254
LogD (pH = 7.4)
0.07884393
Log P
1.2669097
Molar Refractivity
64.9859
Polarizability
26.043558
Polar Surface Area
65.98
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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