Molecule

ID:26869

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₃S
Molecular Mass
261.72518
Exact Mass
261.02264193
Charge
0
InChI
InChI=1S/C10H12ClNO3S/c1-5-6(2)16-9(12-7(13)4-11)8(5)10(14)15-3/h4H2,1-3H3,(H,12,13)
InChIKey
NOTNYHFFCYKXLU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C
Isomeric Smiles
c1(c(c(c(s1)C)C)C(=O)OC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.0449505
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5074854
LogD (pH = 7.4)
3.5065637
Log P
3.507497
Molar Refractivity
64.0627
Polarizability
23.816217
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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