Molecule

ID:83899

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₄S
Molecular Mass
275.36444
Exact Mass
275.11912916
Charge
0
InChI
InChI=1S/C12H21NO4S/c1-11(2,3)17-10(16)13-12(8-9(14)15)4-6-18-7-5-12/h4-8H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
OYPLUWVUSWPNPN-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCSCC1)CC(=O)O)OC(C)(C)C
Isomeric Smiles
S1CCC(CC(=O)O)(NC(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
4.497634
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.31580773
LogD (pH = 7.4)
-1.4528301
Log P
1.3580635
Molar Refractivity
69.9185
Polarizability
27.648233
Polar Surface Area
75.63
Rotatable Bonds
5
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