Molecule

ID:13129

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)
InChIKey
UFHSYKGLJVRMNV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
3.8928936
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0895396
LogD (pH = 7.4)
-2.6942422
Log P
0.5230059
Molar Refractivity
59.4813
Polarizability
23.094355
Polar Surface Area
66.84
Rotatable Bonds
3
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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