Molecule

ID:119221

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₆
Molecular Mass
269.2506
Exact Mass
269.08993721
Charge
0
InChI
InChI=1S/C12H15NO6/c1-17-8-4-7(12(16)13-6-10(14)15)5-9(18-2)11(8)19-3/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
LPQDWMLZTWHXOE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)O
Isomeric Smiles
c1(c(cc(C(=O)NCC(=O)O)cc1OC)OC)OC
Calculated Properties
JChem
Acid pKa
2.9352412
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.468706
LogD (pH = 7.4)
-3.4292629
Log P
0.052531686
Molar Refractivity
65.5073
Polarizability
25.074648
Polar Surface Area
94.09
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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