Molecule

ID:28112

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂S₂
Molecular Mass
293.36464
Exact Mass
293.02926861
Charge
0
InChI
InChI=1S/C12H11N3O2S2/c1-2-8(10(16)17)18-11-13-14-12-15(11)7-5-3-4-6-9(7)19-12/h3-6,8H,2H2,1H3,(H,16,17)
InChIKey
DXIOEFVDNUIHIZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nnc2n1c1ccccc1s2
Isomeric Smiles
n12c(nnc1SC(C(=O)O)CC)sc1c2cccc1
Calculated Properties
JChem
Acid pKa
4.2282515
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1908993
LogD (pH = 7.4)
-0.5713244
Log P
2.4836
Molar Refractivity
87.3227
Polarizability
29.589455
Polar Surface Area
67.49
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