Molecule

ID:67654

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₅
Molecular Mass
183.1183
Exact Mass
183.01677227
Charge
0
InChI
InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey
XLDLRRGZWIEEHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)O)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1cc(c(cc1)[N+](=O)[O-])O)O
Calculated Properties
JChem
Acid pKa
2.9375262
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.280848
LogD (pH = 7.4)
-3.01206
Log P
1.2672476
Molar Refractivity
41.6156
Polarizability
15.350978
Polar Surface Area
100.67
Rotatable Bonds
2
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
References
Bioactivity
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