Molecule

ID:110898

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₆
Molecular Mass
260.5881
Exact Mass
259.98361357
Charge
0
InChI
InChI=1S/C8H5ClN2O6/c1-17-8(12)4-2-5(10(13)14)7(9)6(3-4)11(15)16/h2-3H,1H3
InChIKey
YJUFTUQWRBJBJN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
COC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.05149
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.4607358
LogD (pH = 7.4)
2.4607358
Log P
2.4607358
Molar Refractivity
57.5375
Polarizability
20.831192
Polar Surface Area
117.94
Rotatable Bonds
4
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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