Molecule

ID:72033

General Information
Structure
Molecular Formula
C₈H₉N₂NaO₂S
Molecular Mass
220.22403
Exact Mass
220.02824282
Charge
0
InChI
InChI=1S/C8H10N2O2S.Na/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10;/h5H,1-4H2,(H,11,12);/q;+1/p-1
InChIKey
DKVPSISHVOHEII-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1csc(n1)N1CCCC1.[Na+]
Isomeric Smiles
n1c(scc1C(=O)[O-])N1CCCC1.[Na+]
Calculated Properties
JChem
Acid pKa
3.9244652
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.28973603
LogD (pH = 7.4)
-1.3281308
Log P
1.8735632
Molar Refractivity
60.4306
Polarizability
18.221428
Polar Surface Area
56.26
Rotatable Bonds
2
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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