Molecule

ID:11223

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-2-11-14-9-5-3-4-6-10(9)15(11)12(16)7-8-13(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKey
JIAWJBJHVBSEBC-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(n1C(=O)CCC(=O)O)cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)CC)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.240183
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.061886027
LogD (pH = 7.4)
-1.7842107
Log P
1.1247123
Molar Refractivity
64.1997
Polarizability
26.18366
Polar Surface Area
72.19
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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