Molecule

ID:85546

General Information
Structure
Molecular Formula
C₉H₉ClN₂O₂S
Molecular Mass
244.69796
Exact Mass
244.00732622
Charge
0
InChI
InChI=1S/C9H9ClN2O2S/c1-5-4-15-7-6(5)11-9(14)12(3-2-10)8(7)13/h4H,2-3H2,1H3,(H,11,14)
InChIKey
NREVZLRABPVGIV-UHFFFAOYSA-N
Canonic Smiles
ClCCn1c(=O)[nH]c2c(c1=O)scc2C
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)c(cs2)C)CCCl
Calculated Properties
JChem
Acid pKa
10.844891
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7114143
LogD (pH = 7.4)
2.7112682
Log P
2.7114162
Molar Refractivity
59.9472
Polarizability
21.597284
Polar Surface Area
49.41
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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