Molecule

ID:43829

General Information
Structure
MolImage
Molecular Formula
C₉H₅NO₄
Molecular Mass
191.1403
Exact Mass
191.02185765
Charge
0
InChI
InChI=1S/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2
InChIKey
GIJFSQFSAXUVLD-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)c2c1cccc2[N+](=O)[O-]
Isomeric Smiles
c12C(=O)CC(=O)c2cccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.983902
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.020939
LogD (pH = 7.4)
-0.2810009
Log P
1.1440992
Molar Refractivity
47.8887
Polarizability
17.208258
Polar Surface Area
79.96
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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