Molecule

ID:5273

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O₂S₂
Molecular Mass
275.73514
Exact Mass
274.95899613
Charge
0
InChI
InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
InChIKey
PZVGOWIIHCUHAO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1nnc(s1)S(=O)(=O)N
Isomeric Smiles
O=S(=O)(N)c1sc(nn1)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
7.0719414
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6572288
LogD (pH = 7.4)
1.2664366
Log P
1.6673876
Molar Refractivity
72.9268
Polarizability
24.869385
Polar Surface Area
85.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.62
LOG S
-3.23
Solubility (Water)
1.61e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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