Molecule

ID:60031

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇Cl₂NO₂S
Molecular Mass
288.14978
Exact Mass
286.95745483
Charge
0
InChI
InChI=1S/C11H7Cl2NO2S/c1-5-9(11(15)16)17-10(14-5)8-6(12)3-2-4-7(8)13/h2-4H,1H3,(H,15,16)
InChIKey
JKYOQGKUWIKANZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1c1nc(c(s1)C(=O)O)C)Cl
Isomeric Smiles
c1(sc(c(n1)C)C(=O)O)c1c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
3.0613577
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3779719
LogD (pH = 7.4)
0.31916517
Log P
3.7862906
Molar Refractivity
77.6094
Polarizability
26.377644
Polar Surface Area
50.19
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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