Molecule

ID:90947

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₂S
Molecular Mass
147.19546
Exact Mass
147.03539953
Charge
0
InChI
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey
JOKIQGQOKXGHDV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSCCN1
Isomeric Smiles
S1CC(NCC1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.62
LogD (pH = 5.5)
-2.61
Log P
-2.61
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
1.82
Polar Surface Area
49.33
Polarizability
14.39
Molar Refractivity
35.88
LOG S
-0.58
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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