Molecule

ID:26966

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃S
Molecular Mass
233.67202
Exact Mass
232.9913418
Charge
0
InChI
InChI=1S/C8H8ClNO3S/c1-13-8(12)5-2-3-14-7(5)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
InChIKey
PTLPUZFVMNXYIF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sccc1C(=O)OC
Isomeric Smiles
c1(c(C(=O)OC)ccs1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.936712
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3481998
LogD (pH = 7.4)
2.3470175
Log P
2.3482149
Molar Refractivity
53.9652
Polarizability
20.34084
Polar Surface Area
55.4
Rotatable Bonds
4
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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