Molecule

ID:11225

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-9-14-10-5-2-3-6-11(10)15(9)12(16)7-4-8-13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)
InChIKey
BWINMESZIVCYBC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)n1c(C)nc2c1cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)C)C(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.189043
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.37045127
LogD (pH = 7.4)
-2.0779977
Log P
0.8434588
Molar Refractivity
64.1738
Polarizability
26.183908
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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