Molecule

ID:116886

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₇
Molecular Mass
283.23412
Exact Mass
283.06920176
Charge
0
InChI
InChI=1S/C12H13NO7/c1-7(14)19-12(20-8(2)15)9-4-5-11(18-3)10(6-9)13(16)17/h4-6,12H,1-3H3
InChIKey
FYLSBODFVILKRR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])C(OC(=O)C)OC(=O)C
Isomeric Smiles
[N+](=O)(c1cc(C(OC(=O)C)OC(=O)C)ccc1OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.5062358
LogD (pH = 7.4)
1.5062358
Log P
1.5062358
Molar Refractivity
65.9947
Polarizability
25.646349
Polar Surface Area
107.65
Rotatable Bonds
7
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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