Molecule

ID:60243

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅
Molecular Mass
253.2512
Exact Mass
253.09502259
Charge
0
InChI
InChI=1S/C12H15NO5/c1-17-9-5-8(6-10(7-9)18-2)12(16)13-4-3-11(14)15/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,15)
InChIKey
DULWJNHGZTTXMI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)C(=O)NCCC(=O)O
Isomeric Smiles
c1(C(=O)NCCC(=O)O)cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
3.346276
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6916568
LogD (pH = 7.4)
-2.9686692
Log P
0.44721568
Molar Refractivity
63.7435
Polarizability
24.336111
Polar Surface Area
84.86
Rotatable Bonds
6
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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