Molecule

ID:81564

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₃S
Molecular Mass
261.72518
Exact Mass
261.02264193
Charge
0
InChI
InChI=1S/C10H12ClNO3S/c1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey
FNHRABDDUBUKTK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(scc1C)NC(=O)CCl
Isomeric Smiles
s1c(c(c(c1)C)C(=O)OCC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.937472
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.218429
LogD (pH = 7.4)
3.217249
Log P
3.218444
Molar Refractivity
63.755
Polarizability
23.890099
Polar Surface Area
55.4
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
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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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