Molecule

ID:39119

General Information
Structure
Molecular Formula
C₁₁H₁₉NO₄S
Molecular Mass
261.33786
Exact Mass
261.10347909
Charge
0
InChI
InChI=1S/C11H19NO4S/c1-5-8-12(7(6-17-8)9(13)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8?/m1/s1
InChIKey
UHWNNHHUVFQVHF-GVHYBUMESA-N
Canonic Smiles
CCC1SC[C@@H](N1C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
S1C(N([C@H](C1)C(=O)O)C(=O)OC(C)(C)C)CC
Calculated Properties
JChem
Acid pKa
3.9536858
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4355715
LogD (pH = 7.4)
-1.1954627
Log P
1.9895664
Molar Refractivity
65.0369
Polarizability
25.827444
Polar Surface Area
66.84
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