Molecule

ID:128386

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
InChIKey
VKEQBMCRQDSRET-UHFFFAOYSA-N
Canonic Smiles
CNC(C(=O)c1ccc2c(c1)OCO2)C
Isomeric Smiles
CC(NC)C(=O)c1ccc2OCOc2c1
Calculated Properties
JChem
Acid pKa
18.519438
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1639981
LogD (pH = 7.4)
0.56637686
Log P
1.2313416
Molar Refractivity
54.8559
Polarizability
21.743067
Polar Surface Area
47.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation