Molecule

ID:28265

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₄O₂S₂
Molecular Mass
316.4428
Exact Mass
316.1027679
Charge
0
InChI
InChI=1S/C12H20N4O2S2/c1-3-7-16-11(13-14-12(16)19)10-6-5-8-15(9-10)20(17,18)4-2/h3,10H,1,4-9H2,2H3,(H,14,19)
InChIKey
LBATVVNRMCOOLF-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
Isomeric Smiles
n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CC=C
Calculated Properties
JChem
Acid pKa
7.6869655
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.62047374
LogD (pH = 7.4)
0.4507304
Log P
0.6232355
Molar Refractivity
83.5291
Polarizability
32.132465
Polar Surface Area
68.09
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