Molecule

ID:39736

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)9(11(14)18-2)7-5-3-4-6-8(7)12(15)16/h3-6,9H,1-2H3
InChIKey
YDGNTNNTVUTSQE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccccc1[N+](=O)[O-])C(=O)OC
Isomeric Smiles
[N+](=O)(c1c(C(C(=O)OC)C(=O)OC)cccc1)[O-]
Calculated Properties
JChem
Acid pKa
9.86827
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5774267
LogD (pH = 7.4)
1.5759712
Log P
1.5774453
Molar Refractivity
60.5202
Polarizability
23.088709
Polar Surface Area
98.42
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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