Molecule

ID:17740

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₂O₄S
Molecular Mass
311.14182
Exact Mass
309.95818311
Charge
0
InChI
InChI=1S/C9H7ClN2O4S.ClH/c1-4-2-5-6(3-7(4)17(10,15)16)12-9(14)8(13)11-5;/h2-3H,1H3,(H,11,13)(H,12,14);1H
InChIKey
WXDOCPYPVWPKRW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Cl.Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc2c(c1)[nH]c(=O)c(=O)[nH]2)C)Cl.Cl
Calculated Properties
JChem
Acid pKa
9.954294
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0913163
LogD (pH = 7.4)
1.0901809
Log P
1.0913309
Molar Refractivity
64.1706
Polarizability
23.70772
Polar Surface Area
92.34
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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