Molecule

ID:115941

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄O₂S
Molecular Mass
244.31394
Exact Mass
244.09939677
Charge
0
InChI
InChI=1S/C9H16N4O2S/c1-7-9(8(2)12-11-7)16(14,15)13-5-3-10-4-6-13/h10H,3-6H2,1-2H3,(H,11,12)
InChIKey
BJVMUAXOFMSMHX-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1S(=O)(=O)N1CCNCC1)C
Isomeric Smiles
S(=O)(=O)(c1c([nH]nc1C)C)N1CCNCC1
Calculated Properties
JChem
Acid pKa
10.988229
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5360355
LogD (pH = 7.4)
-1.0768874
Log P
-0.87418413
Molar Refractivity
62.1933
Polarizability
24.176949
Polar Surface Area
78.09
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