Molecule

ID:84701

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₃S
Molecular Mass
248.68666
Exact Mass
248.00224084
Charge
0
InChI
InChI=1S/C8H9ClN2O3S/c1-2-14-7(13)5-4-15-8(10-5)11-6(12)3-9/h4H,2-3H2,1H3,(H,10,11,12)
InChIKey
YVMHCXJKIVZFTE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)NC(=O)CCl
Isomeric Smiles
n1c(NC(=O)CCl)scc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.555946
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6374744
LogD (pH = 7.4)
1.63719
Log P
1.637478
Molar Refractivity
56.7578
Polarizability
21.363024
Polar Surface Area
68.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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