Molecule

ID:76831

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO₄S
Molecular Mass
298.14306
Exact Mass
296.96293413
Charge
0
InChI
InChI=1S/C9H9Cl2NO4S/c1-12(2)17(15,16)8-3-5(9(13)14)6(10)4-7(8)11/h3-4H,1-2H3,(H,13,14)
InChIKey
BWISMTLOBZXEIC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1S(=O)(=O)N(C)C)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)N(C)C
Calculated Properties
JChem
Acid pKa
2.7990813
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.749386
LogD (pH = 7.4)
-1.6018158
Log P
1.892301
Molar Refractivity
64.8751
Polarizability
25.685371
Polar Surface Area
74.68
Rotatable Bonds
2
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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