Molecule

ID:83053

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇Cl₂N₃O₄S
Molecular Mass
348.16198
Exact Mass
346.95343208
Charge
0
InChI
InChI=1S/C11H7Cl2N3O4S/c12-7-3-1-2-6(4-7)5-14-11-9(16(19)20)8(15(17)18)10(13)21-11/h1-4,14H,5H2
InChIKey
HWSNZUGZVVMWMK-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)CNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCc1cccc(c1)Cl
Calculated Properties
JChem
Acid pKa
13.35986
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.0209885
LogD (pH = 7.4)
5.0209885
Log P
5.0209885
Molar Refractivity
80.549
Polarizability
29.48047
Polar Surface Area
103.67
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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