Molecule

ID:89750

General Information
Structure
MolImage
Molecular Formula
C₇H₄NNaO₄
Molecular Mass
189.10073
Exact Mass
189.00380189
Charge
0
InChI
InChI=1S/C7H5NO4.Na/c9-4-5-3-6(8(11)12)1-2-7(5)10;/h1-4,10H;/q;+1/p-1
InChIKey
LPPGPUUOTHBSQH-UHFFFAOYSA-M
Canonic Smiles
O=Cc1cc(ccc1[O-])[N+](=O)[O-].[Na+]
Isomeric Smiles
O=Cc1c(ccc(c1)[N+](=O)[O-])[O-].[Na+]
Calculated Properties
JChem
Acid pKa
5.9743857
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8478521
LogD (pH = 7.4)
0.6239099
Log P
1.972167
Molar Refractivity
52.4979
Polarizability
14.554837
Polar Surface Area
85.95
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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