Molecule

ID:117363

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂S₂
Molecular Mass
278.35
Exact Mass
278.01836957
Charge
0
InChI
InChI=1S/C12H10N2O2S2/c15-11(16)4-3-8-7-18-12-13-9(6-14(8)12)10-2-1-5-17-10/h1-2,5-7H,3-4H2,(H,15,16)
InChIKey
AXKNESMPWJGWTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc2n1cc(n2)c1cccs1
Isomeric Smiles
c12n(cc(n1)c1sccc1)c(cs2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.5224023
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.90862125
LogD (pH = 7.4)
-0.877073
Log P
1.769014
Molar Refractivity
81.1066
Polarizability
27.655886
Polar Surface Area
54.6
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