Molecule

ID:89171

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₅
Molecular Mass
198.13294
Exact Mass
198.0276713
Charge
0
InChI
InChI=1S/C7H6N2O5/c1-14-7(11)4-2-5(9(12)13)6(10)8-3-4/h2-3H,1H3,(H,8,10)
InChIKey
ILGFGEIQCLRIBI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cnc1O)C(=O)OC
Isomeric Smiles
n1cc(cc(c1O)[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
Acid pKa
7.5325303
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.98599756
LogD (pH = 7.4)
0.75657344
Log P
0.98992676
Molar Refractivity
45.5455
Polarizability
16.588049
Polar Surface Area
105.24
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
References
Bioactivity
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