Molecule

ID:73546

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₆
Molecular Mass
237.16568
Exact Mass
237.02733695
Charge
0
InChI
InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-2-1-3-7(4-6)11(16)17/h1-5,12H,(H,14,15)
InChIKey
DBNMRWDKCSKCOM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)/C=C(/c1cccc(c1)[N+](=O)[O-])\O
Isomeric Smiles
[N+](=O)(c1cc(ccc1)/C(=C/C(=O)C(=O)O)/O)[O-]
Calculated Properties
JChem
Acid pKa
2.03923
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.5945702
LogD (pH = 7.4)
-2.4548914
Log P
1.6117432
Molar Refractivity
57.6229
Polarizability
20.785276
Polar Surface Area
120.42
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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