Molecule

ID:85531

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₅
Molecular Mass
236.18092
Exact Mass
236.04332137
Charge
0
InChI
InChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)
InChIKey
MZRKEXUFISGDKS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)[N+](=O)[O-])/C=C/C(=O)O
Isomeric Smiles
[N+](=O)(c1cc(ccc1)NC(=O)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
2.3505676
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6650795
LogD (pH = 7.4)
-2.1831787
Log P
1.3333718
Molar Refractivity
60.209
Polarizability
21.187479
Polar Surface Area
112.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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