Molecule

ID:81389

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₂S
Molecular Mass
173.23274
Exact Mass
173.0510496
Charge
0
InChI
InChI=1S/C7H11NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h1H,3-7H2
InChIKey
CZBZIZOYSYHBNM-UHFFFAOYSA-N
Canonic Smiles
C#CCN1CCS(=O)(=O)CC1
Isomeric Smiles
S1(=O)(=O)CCN(CC1)CC#C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.92183715
LogD (pH = 7.4)
-0.9213963
Log P
-0.9213907
Molar Refractivity
43.1701
Polarizability
17.525475
Polar Surface Area
37.38
Rotatable Bonds
1
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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