Molecule

ID:119962

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₅
Molecular Mass
253.2512
Exact Mass
253.09502259
Charge
0
InChI
InChI=1S/C12H15NO5/c1-17-9-4-3-8(7-10(9)18-2)12(16)13-6-5-11(14)15/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,15)
InChIKey
NNSCJPXPZLCMOL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(=O)NCCC(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)OC)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3588104
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.679723
LogD (pH = 7.4)
-2.9657557
Log P
0.44721568
Molar Refractivity
63.7435
Polarizability
24.336937
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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