Molecule

ID:76919

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c1-8(14)11(12(15)18-2)7-9-4-3-5-10(6-9)13(16)17/h3-7H,1-2H3
InChIKey
LYUBYLJQOZIBQB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C(=C/c1cccc(c1)[N+](=O)[O-])/C(=O)C
Isomeric Smiles
[N+](=O)(c1cccc(c1)/C=C(\C(=O)C)/C(=O)OC)[O-]
Calculated Properties
JChem
Acid pKa
18.434238
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3721664
LogD (pH = 7.4)
2.3721664
Log P
2.3721664
Molar Refractivity
64.7791
Polarizability
23.978624
Polar Surface Area
89.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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