Molecule

ID:115939

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₄S
Molecular Mass
260.27028
Exact Mass
260.05792588
Charge
0
InChI
InChI=1S/C8H12N4O4S/c13-7-6(5-10-8(14)11-7)17(15,16)12-3-1-9-2-4-12/h5,9H,1-4H2,(H2,10,11,13,14)
InChIKey
LWSZXOWRPPAFFA-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N1CCNCC1
Isomeric Smiles
S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CCNCC1
Calculated Properties
JChem
Acid pKa
9.260368
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.942785
LogD (pH = 7.4)
-2.485585
Log P
-2.2810955
Molar Refractivity
58.6625
Polarizability
23.248625
Polar Surface Area
107.61
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