Molecule

ID:102683

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)8-17-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
SMBVSRKAVRAVKU-UHFFFAOYSA-N
Canonic Smiles
O=C(ON1C(=O)CCC1=O)COc1ccccc1
Isomeric Smiles
O=C(COc1ccccc1)ON1C(=O)CCC1=O
Calculated Properties
JChem
Acid pKa
17.702316
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.6631432
LogD (pH = 7.4)
0.6631432
Log P
0.6631432
Molar Refractivity
59.1596
Polarizability
23.483387
Polar Surface Area
72.91
Rotatable Bonds
5
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