Molecule

ID:10148

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c1-6(11)9(12)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3
InChIKey
WCQBWJSIZYUMDJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)C(=O)C(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.877506
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7600971
LogD (pH = 7.4)
1.7600971
Log P
1.7600971
Molar Refractivity
49.1315
Polarizability
17.92323
Polar Surface Area
79.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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