Molecule

ID:79079

General Information
Structure
Molecular Formula
C₁₁H₇ClN₂O₅S
Molecular Mass
314.70168
Exact Mass
313.97642001
Charge
0
InChI
InChI=1S/C11H7ClN2O5S/c12-8-1-4-10(5-2-8)20(18,19)11-6-3-9(14(16)17)7-13(11)15/h1-7H
InChIKey
CWTLKYCMNTVRJN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)c1ccc(c[n+]1[O-])[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1[n+](cc(cc1)[N+](=O)[O-])[O-])c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
17.646843
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.6011579
LogD (pH = 7.4)
1.6011579
Log P
1.6011579
Molar Refractivity
72.4741
Polarizability
27.905571
Polar Surface Area
105.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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