Molecule

ID:82976

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₂S
Molecular Mass
296.77252
Exact Mass
296.03862635
Charge
0
InChI
InChI=1S/C13H13ClN2O2S/c14-12-8-10(3-4-15-12)13(17)16-5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9H2,(H,16,17)
InChIKey
QOLCXULJMFQROW-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)C(=O)NCCSCc1ccco1
Isomeric Smiles
n1c(cc(cc1)C(=O)NCCSCc1ccco1)Cl
Calculated Properties
JChem
Acid pKa
13.801622
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9715145
LogD (pH = 7.4)
1.9715149
Log P
1.971515
Molar Refractivity
78.0749
Polarizability
29.287928
Polar Surface Area
55.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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