Molecule

ID:12328

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄S
Molecular Mass
267.30092
Exact Mass
267.0565289
Charge
0
InChI
InChI=1S/C12H13NO4S/c1-18(14,15)11-3-2-9-4-5-13(12(9)6-11)17-8-10-7-16-10/h2-6,10H,7-8H2,1H3
InChIKey
NDVMFMDJQZWZJJ-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1ccc2c(c1)n(OCC1CO1)cc2
Isomeric Smiles
n1(ccc2ccc(cc12)S(=O)(=O)C)OCC1OC1
Calculated Properties
JChem
Acid pKa
19.680134
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.45923865
LogD (pH = 7.4)
0.45923865
Log P
0.45923865
Molar Refractivity
67.5504
Polarizability
27.694656
Polar Surface Area
60.83
Rotatable Bonds
4
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