Molecule

ID:103197

General Information
Structure
MolImage
Molecular Formula
C₅H₁₆NNaO₃S₂
Molecular Mass
225.30521
Exact Mass
225.04692966
Charge
0
InChI
InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2/q;+1;;;/p-1
InChIKey
WWGXHTXOZKVJDN-UHFFFAOYSA-M
Canonic Smiles
CCN(C(=S)S[Na])CC.O.O.O
Isomeric Smiles
O.O.O.CCN(CC)C(=S)S[Na]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
0.4276
LogD (pH = 7.4)
0.4276
Log P
0.4276
Molar Refractivity
44.1176
Polarizability
19.235643
Polar Surface Area
3.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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