Molecule

ID:128611

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₆
Molecular Mass
265.21884
Exact Mass
265.05863708
Charge
0
InChI
InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKey
UPMRZALMHVUCIN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(=Cc1cc(O)c(c(c1)[N+](=O)[O-])O)C(=O)C
Isomeric Smiles
[O-][N+](=O)c1cc(C=C(C(=O)C)C(=O)C)cc(O)c1O
Calculated Properties
JChem
Acid pKa
5.8001647
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.5412828
LogD (pH = 7.4)
0.2535732
Log P
1.715434
Molar Refractivity
67.5229
Polarizability
24.565075
Polar Surface Area
120.42
Rotatable Bonds
4
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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