Molecule

ID:25730

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₅
Molecular Mass
225.19804
Exact Mass
225.06372246
Charge
0
InChI
InChI=1S/C10H11NO5/c1-10(2,9(12)13)16-8-5-3-7(4-6-8)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKey
ZGQMZVWPCVHENS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1)[N+](=O)[O-])(C)C
Isomeric Smiles
[N+](=O)(c1ccc(OC(C(=O)O)(C)C)cc1)[O-]
Calculated Properties
JChem
Acid pKa
2.7271135
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.34525245
LogD (pH = 7.4)
-1.2531525
Log P
2.2350721
Molar Refractivity
54.1335
Polarizability
20.869316
Polar Surface Area
89.67
Rotatable Bonds
4
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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