Molecule

ID:81128

General Information
Structure
MolImage
Molecular Formula
C₈H₇Cl₃N₂O₂S
Molecular Mass
301.57738
Exact Mass
299.92938151
Charge
0
InChI
InChI=1S/C8H7Cl3N2O2S/c9-4-8(12)13-16(14,15)5-1-2-6(10)7(11)3-5/h1-3H,4H2,(H2,12,13)
InChIKey
UOQWYDHNGRCLGY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=N)NS(=O)(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)Cl)Cl)NC(=N)CCl
Calculated Properties
JChem
Acid pKa
8.616417
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3256743
LogD (pH = 7.4)
2.3033628
Log P
2.3259795
Molar Refractivity
74.6166
Polarizability
25.861181
Polar Surface Area
70.02
Rotatable Bonds
2
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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