Molecule

ID:76183

General Information
Structure
Molecular Formula
C₈H₁₂ClNO₂S
Molecular Mass
221.70438
Exact Mass
221.02772731
Charge
0
InChI
InChI=1S/C8H11NO2S.ClH/c9-6-7-12(10,11)8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H
InChIKey
HSFNBRHAUKLROY-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)(=O)c1ccccc1.Cl
Isomeric Smiles
S(=O)(=O)(c1ccccc1)CCN.Cl
Calculated Properties
JChem
Acid pKa
19.28694
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3177788
LogD (pH = 7.4)
-0.6334531
Log P
0.16875976
Molar Refractivity
47.5148
Polarizability
19.674511
Polar Surface Area
60.16
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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