Molecule

ID:72038

General Information
Structure
Molecular Formula
C₅H₄NNaO₃S
Molecular Mass
181.14493
Exact Mass
180.98095827
Charge
0
InChI
InChI=1S/C5H5NO3S.Na/c1-9-5-6-2-3(10-5)4(7)8;/h2H,1H3,(H,7,8);/q;+1/p-1
InChIKey
BVEQLACUVYMNGW-UHFFFAOYSA-M
Canonic Smiles
COc1ncc(s1)C(=O)[O-].[Na+]
Isomeric Smiles
c1(sc(nc1)OC)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.2266555
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.3036076
LogD (pH = 7.4)
-2.4920006
Log P
0.9486397
Molar Refractivity
45.0803
Polarizability
13.095316
Polar Surface Area
62.25
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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