Molecule

ID:118859

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-8(13)6-11(14)12-9-4-3-5-10(7-9)15-2/h3-5,7H,6H2,1-2H3,(H,12,14)
InChIKey
CYZJVFQRXSTWHE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)CC(=O)C
Isomeric Smiles
C(=O)(CC(=O)C)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
10.691573
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2751361
LogD (pH = 7.4)
1.2749171
Log P
1.2751389
Molar Refractivity
57.2794
Polarizability
21.495823
Polar Surface Area
55.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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