Molecule

ID:55622

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₂NaO₂S
Molecular Mass
234.25061
Exact Mass
234.04389288
Charge
0
InChI
InChI=1S/C9H12N2O2S.Na/c12-9(13)7-6-14-8(10-7)5-11-3-1-2-4-11;/h6H,1-5H2,(H,12,13);/q;+1/p-1
InChIKey
WZUNHZBKVSZLOY-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1csc(n1)CN1CCCC1.[Na+]
Isomeric Smiles
c1(nc(sc1)CN1CCCC1)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
2.3542962
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6283633
LogD (pH = 7.4)
-1.8218344
Log P
-1.6265373
Molar Refractivity
64.3984
Polarizability
20.413061
Polar Surface Area
56.26
Rotatable Bonds
3
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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