Molecule

ID:30217

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅NO₄S
Molecular Mass
209.2633
Exact Mass
209.07217897
Charge
0
InChI
InChI=1S/C7H15NO4S/c1-12-3-2-8-6-4-13(10,11)5-7(6)9/h6-9H,2-5H2,1H3
InChIKey
MCKNDMCUGIAFNF-UHFFFAOYSA-N
Canonic Smiles
COCCNC1CS(=O)(=O)CC1O
Isomeric Smiles
S1(=O)(=O)CC(C(C1)O)NCCOC
Calculated Properties
JChem
Acid pKa
13.720615
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.23706
LogD (pH = 7.4)
-2.5713193
Log P
-2.150065
Molar Refractivity
46.9714
Polarizability
20.018059
Polar Surface Area
75.63
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