Molecule

ID:114838

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₂S₂
Molecular Mass
258.40012
Exact Mass
258.07482182
Charge
0
InChI
InChI=1S/C12H18O2S2/c13-11(14)8-6-9-2-1-3-10(7-8)12(9)15-4-5-16-12/h8-10H,1-7H2,(H,13,14)
InChIKey
OMGHXCXERDTAQC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC2CCCC(C1)C12SCCS1
Isomeric Smiles
C12(C3CC(C(=O)O)CC1CCC3)SCCS2
Calculated Properties
JChem
Acid pKa
4.5213404
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9457743
LogD (pH = 7.4)
0.17494532
Log P
2.9665904
Molar Refractivity
68.8285
Polarizability
27.302404
Polar Surface Area
37.3
Rotatable Bonds
1
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