Molecule

ID:41402

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃S
Molecular Mass
233.67202
Exact Mass
232.9913418
Charge
0
InChI
InChI=1S/C8H8ClNO3S/c1-4(11)10-7-5(8(12)13-2)3-6(9)14-7/h3H,1-2H3,(H,10,11)
InChIKey
OYLPYFBEANZDIV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(sc1NC(=O)C)Cl
Isomeric Smiles
c1(c(cc(s1)Cl)C(=O)OC)NC(=O)C
Calculated Properties
JChem
Acid pKa
10.200367
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5809035
LogD (pH = 7.4)
2.5802588
Log P
2.5809116
Molar Refractivity
53.1767
Polarizability
20.43532
Polar Surface Area
55.4
Rotatable Bonds
3
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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