Molecule

ID:123968

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-14-11(15)7-9(13(16)17)12(14)8-5-3-4-6-10(8)18-2/h3-6,9,12H,7H2,1-2H3,(H,16,17)
InChIKey
PIIHILKJSXOOPP-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1C(CC(=O)N1C)C(=O)O
Isomeric Smiles
C1(C(N(C(=O)C1)C)c1c(OC)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0666876
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.79628366
LogD (pH = 7.4)
-2.4702926
Log P
0.64928764
Molar Refractivity
63.9865
Polarizability
24.931973
Polar Surface Area
66.84
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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