Molecule

ID:28136

General Information
Structure
Molecular Formula
C₁₀H₁₀N₄O₂S
Molecular Mass
250.277
Exact Mass
250.05244658
Charge
0
InChI
InChI=1S/C10H10N4O2S/c11-14-9(7-4-2-1-3-5-7)12-13-10(14)17-6-8(15)16/h1-5H,6,11H2,(H,15,16)
InChIKey
MXKJHOYDQUYSEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(n1N)c1ccccc1
Isomeric Smiles
n1(c(nnc1SCC(=O)O)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
3.7895274
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2842251
LogD (pH = 7.4)
-2.8366263
Log P
0.43261194
Molar Refractivity
78.6898
Polarizability
24.964077
Polar Surface Area
94.03
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