Molecule

ID:40081

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄S
Molecular Mass
235.30058
Exact Mass
235.08782903
Charge
0
InChI
InChI=1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKey
PFROBWBWLBKUAR-UHFFFAOYSA-N
Canonic Smiles
CC(C(N1CCS(=O)(=O)CC1)C(=O)O)C
Isomeric Smiles
S1(=O)(=O)CCN(C(C(=O)O)C(C)C)CC1
Calculated Properties
JChem
Acid pKa
1.139885
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9717709
LogD (pH = 7.4)
-3.4694035
Log P
-1.2283214
Molar Refractivity
55.164
Polarizability
22.888134
Polar Surface Area
74.68
Rotatable Bonds
3
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