Molecule

ID:125030

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-8-13(18)15(2)11-5-3-9(4-6-12(16)17)7-10(11)14-8/h3,5,7H,4,6H2,1-2H3,(H,16,17)
InChIKey
PFALMQVOXOIMHL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc2c(c1)nc(c(=O)n2C)C
Isomeric Smiles
n1(c(=O)c(nc2c1ccc(c2)CCC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.9800107
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.35392118
LogD (pH = 7.4)
-1.9954123
Log P
1.1753383
Molar Refractivity
67.9791
Polarizability
24.934027
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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