Molecule

ID:65842

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₆
Molecular Mass
253.20814
Exact Mass
253.05863708
Charge
0
InChI
InChI=1S/C11H11NO6/c1-17-10(13)6-7-3-4-8(11(14)18-2)5-9(7)12(15)16/h3-5H,6H2,1-2H3
InChIKey
DCDSLKRPXTVJSA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1[N+](=O)[O-])C(=O)OC
Isomeric Smiles
c1c(cc(c(c1)CC(=O)OC)[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
Acid pKa
19.026941
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7003493
LogD (pH = 7.4)
1.7003493
Log P
1.7003493
Molar Refractivity
61.4847
Polarizability
23.062946
Polar Surface Area
98.42
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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