Molecule

ID:55666

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂NNaO₂S
Molecular Mass
221.25185
Exact Mass
221.04864391
Charge
0
InChI
InChI=1S/C9H13NO2S.Na/c1-5-6(9(2,3)4)13-7(10-5)8(11)12;/h1-4H3,(H,11,12);/q;+1/p-1
InChIKey
QBETVZPXNUJHSR-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1nc(c(s1)C(C)(C)C)C.[Na+]
Isomeric Smiles
c1(sc(c(n1)C)C(C)(C)C)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
2.9945765
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.004213553
LogD (pH = 7.4)
-0.99975055
Log P
2.4760323
Molar Refractivity
61.8784
Polarizability
19.443779
Polar Surface Area
53.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation