Molecule

ID:84605

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₅
Molecular Mass
183.1183
Exact Mass
183.01677227
Charge
0
InChI
InChI=1S/C7H5NO5/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey
BUHKQTKKZAXSMH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1C(=O)O)O)[O-]
Calculated Properties
JChem
Acid pKa
1.3875448
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.170603
LogD (pH = 7.4)
-2.688961
Log P
1.2672476
Molar Refractivity
41.6156
Polarizability
15.351216
Polar Surface Area
100.67
Rotatable Bonds
2
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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