Molecule

ID:136302

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₃S
Molecular Mass
234.31582
Exact Mass
234.10381345
Charge
0
InChI
InChI=1S/C8H15N2.CH4O3S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
PUHVBRXUKOGSBC-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)C.CCCCn1cc[n+](c1)C
Isomeric Smiles
CCCCn1cc[n+](c1)C.CS(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-2.1459775
LogD (pH = 7.4)
-2.1459775
Log P
-2.1459775
Molar Refractivity
42.7263
Polarizability
16.443125
Polar Surface Area
8.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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