Molecule

ID:84206

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆Cl₂N₄O₃S
Molecular Mass
345.16134
Exact Mass
343.95376643
Charge
0
InChI
InChI=1S/C11H6Cl2N4O3S/c12-8-3-6(4-9(13)15-8)11(18)16-14-5-7-1-2-10(21-7)17(19)20/h1-5H,(H,16,18)
InChIKey
VQZRDOSQAZNPPO-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1ccc(s1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(s1)/C=N/NC(=O)c1cc(nc(c1)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
9.275729
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.412703
LogD (pH = 7.4)
3.407683
Log P
3.4127676
Molar Refractivity
81.1853
Polarizability
29.18214
Polar Surface Area
100.17
Rotatable Bonds
4
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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