Molecule

ID:38872

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₆S
Molecular Mass
279.31008
Exact Mass
279.07765827
Charge
0
InChI
InChI=1S/C10H17NO6S/c1-10(2,3)17-9(16)11-6(8(14)15)4-18-5-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey
YWUCUVXLBDHBEJ-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSCC(=O)O
Isomeric Smiles
[C@H](CSCC(=O)O)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.236188
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.2733505
LogD (pH = 7.4)
-6.140589
Log P
0.5155967
Molar Refractivity
63.9798
Polarizability
25.3771
Polar Surface Area
112.93
Rotatable Bonds
8
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