Molecule

ID:38198

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₅
Molecular Mass
237.20874
Exact Mass
237.06372246
Charge
0
InChI
InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
InChIKey
NGRXSVFCLHVGKU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)C(=O)CC(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.059501
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.865796
LogD (pH = 7.4)
1.8648584
Log P
1.865808
Molar Refractivity
58.6431
Polarizability
22.319183
Polar Surface Area
86.51
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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