Molecule

ID:33602

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆ClNO₂S
Molecular Mass
225.73614
Exact Mass
225.05902744
Charge
0
InChI
InChI=1S/C8H15NO2S.ClH/c10-8(11)7-12-6-5-9-3-1-2-4-9;/h1-7H2,(H,10,11);1H
InChIKey
IUUVSSFRBJFLGO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCCN1CCCC1.Cl
Isomeric Smiles
N1(CCSCC(=O)O)CCCC1.Cl
Calculated Properties
JChem
Acid pKa
4.156359
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1890364
LogD (pH = 7.4)
-2.1788585
Log P
-2.1757898
Molar Refractivity
50.8872
Polarizability
19.855026
Polar Surface Area
40.54
Rotatable Bonds
5
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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