Molecule

ID:117

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂N₃O₄S₂
Molecular Mass
360.23734
Exact Mass
358.95680321
Charge
0
InChI
InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
InChIKey
CESYKOGBSMNBPD-UHFFFAOYSA-N
Canonic Smiles
ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N
Isomeric Smiles
ClCC1N(S(=O)(=O)c2c(N1)cc(Cl)c(S(=O)(=O)N)c2)C
Calculated Properties
JChem
Acid pKa
9.291687
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.52826226
LogD (pH = 7.4)
0.5233532
Log P
0.52832526
Molar Refractivity
77.2777
Polarizability
30.891014
Polar Surface Area
109.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.93
LOG S
-2.64
Solubility (Water)
8.24e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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