Molecule

ID:10814

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄S
Molecular Mass
235.30058
Exact Mass
235.08782903
Charge
0
InChI
InChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKey
RBOIPJZEHYCNSP-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NC1CCS(=O)(=O)C1)C
Isomeric Smiles
S1(=O)(=O)CC(NC(C(=O)O)C(C)C)CC1
Calculated Properties
JChem
Acid pKa
1.4504982
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.949599
LogD (pH = 7.4)
-2.9560535
Log P
-2.9496117
Molar Refractivity
54.8185
Polarizability
22.888134
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