Molecule

ID:41736

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₄S₂
Molecular Mass
318.41232
Exact Mass
318.07079907
Charge
0
InChI
InChI=1S/C12H18N2O4S2/c13-20(17,18)12-3-1-11(2-4-12)5-6-14-7-9-19(15,16)10-8-14/h1-4H,5-10H2,(H2,13,17,18)
InChIKey
JPQDWGBHOAOVIE-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)CCN(CC1)CCc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S1(=O)(=O)CCN(CC1)CCc1ccc(S(=O)(=O)N)cc1
Calculated Properties
JChem
Acid pKa
10.402997
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5327268
LogD (pH = 7.4)
-0.530721
Log P
-0.53030866
Molar Refractivity
77.1154
Polarizability
31.611595
Polar Surface Area
97.54
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