Molecule

ID:81131

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃Cl₂N₃O₂S
Molecular Mass
346.23222
Exact Mass
345.01055303
Charge
0
InChI
InChI=1S/C13H13ClN3O2S.ClH/c14-11-4-6-12(7-5-11)20(18,19)16-13(15)10-17-8-2-1-3-9-17;/h1-9H,10H2,(H2,15,16);1H/q+1;/p-1
InChIKey
PDLLNGSEPCXXJW-UHFFFAOYSA-M
Canonic Smiles
N=C(NS(=O)(=O)c1ccc(cc1)Cl)C[n+]1ccccc1.[Cl-]
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)NC(=N)C[n+]1ccccc1.[Cl-]
Calculated Properties
JChem
Acid pKa
9.2348
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3019476
LogD (pH = 7.4)
-2.3074582
Log P
-2.3018749
Molar Refractivity
88.556
Polarizability
30.851562
Polar Surface Area
73.9
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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