Molecule

ID:17616

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₄S
Molecular Mass
205.23154
Exact Mass
205.04087884
Charge
0
InChI
InChI=1S/C7H11NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h2,4,6,8H,1,3,5H2,(H,9,10)
InChIKey
LEKLHVOLHIRKQE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC1C=CS(=O)(=O)C1
Isomeric Smiles
C1(CS(=O)(=O)C=C1)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9326036
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.8508554
LogD (pH = 7.4)
-3.952465
Log P
-3.8519213
Molar Refractivity
45.9385
Polarizability
18.9958
Polar Surface Area
83.47
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