Molecule

ID:132163

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂N₂O₂S
Molecular Mass
164.22598
Exact Mass
164.06194863
Charge
0
InChI
InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)
InChIKey
HUPYBBFSQOFVSZ-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NO)N
Isomeric Smiles
CSCCC(C(=O)NO)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.49
LogD (pH = 5.5)
-3.15
Log P
-1.16
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.88
Polar Surface Area
75.35
Polarizability
16.91
Molar Refractivity
41.17
LOG S
-0.42
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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