Molecule

ID:51139

General Information
Structure
Molecular Formula
C₉H₁₄ClNO₂S
Molecular Mass
235.73096
Exact Mass
235.04337737
Charge
0
InChI
InChI=1S/C9H13NO2S.ClH/c10-7-4-8-13(11,12)9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,10H2;1H
InChIKey
NRQOXYYYKSXJAC-UHFFFAOYSA-N
Canonic Smiles
NCCCS(=O)(=O)c1ccccc1.Cl
Isomeric Smiles
S(=O)(=O)(c1ccccc1)CCCN.Cl
Calculated Properties
JChem
Acid pKa
19.911459
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7451441
LogD (pH = 7.4)
-1.7078545
Log P
0.2287195
Molar Refractivity
52.7938
Polarizability
21.513826
Polar Surface Area
60.16
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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