Molecule

ID:35164

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c1-17(15,16)12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKey
IMIKNCFPHJZMGM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Cc2ccccc2CN1S(=O)(=O)C
Isomeric Smiles
N1(S(=O)(=O)C)C(Cc2c(C1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3970776
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7239646
LogD (pH = 7.4)
-3.0372486
Log P
0.36640385
Molar Refractivity
61.6124
Polarizability
24.703552
Polar Surface Area
74.68
Rotatable Bonds
1
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