Molecule

ID:82201

General Information
Structure
Molecular Formula
C₉H₉ClN₂O₂S
Molecular Mass
244.69796
Exact Mass
244.00732622
Charge
0
InChI
InChI=1S/C9H9ClN2O2S/c1-6-5-15-8(7(6)4-11)12-9(13)14-3-2-10/h5H,2-3H2,1H3,(H,12,13)
InChIKey
OJSORDWIVAWRLD-UHFFFAOYSA-N
Canonic Smiles
Cc1csc(c1C#N)NC(=O)OCCCl
Isomeric Smiles
N(c1c(c(cs1)C)C#N)C(=O)OCCCl
Calculated Properties
JChem
Acid pKa
11.198688
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8106918
LogD (pH = 7.4)
2.810627
Log P
2.8106925
Molar Refractivity
58.9164
Polarizability
21.981533
Polar Surface Area
62.12
Rotatable Bonds
4
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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