Molecule

ID:77986

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₆
Molecular Mass
253.20814
Exact Mass
253.05863708
Charge
0
InChI
InChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)
InChIKey
BZIRMMAJZSOLEW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)c(cc1OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)OC)OC)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.1582446
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.5556887
LogD (pH = 7.4)
-1.6917748
Log P
1.7607279
Molar Refractivity
62.3068
Polarizability
23.246218
Polar Surface Area
98.9
Rotatable Bonds
5
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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