Molecule

ID:10968

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₅S
Molecular Mass
223.24682
Exact Mass
223.05144352
Charge
0
InChI
InChI=1S/C7H13NO5S/c9-6-4-14(12,13)3-5(6)8-2-1-7(10)11/h5-6,8-9H,1-4H2,(H,10,11)
InChIKey
NXYDPTKVWOEPPC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC1CS(=O)(=O)CC1O
Isomeric Smiles
C1(C(CS(=O)(=O)C1)NCCC(=O)O)O
Calculated Properties
JChem
Acid pKa
2.8853416
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.8592253
LogD (pH = 7.4)
-4.9084992
Log P
-4.8601065
Molar Refractivity
46.7119
Polarizability
19.945831
Polar Surface Area
103.7
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