Molecule

ID:33469

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS
Molecular Mass
248.30418
Exact Mass
248.07318202
Charge
0
InChI
InChI=1S/C11H12N4OS/c1-2-17-11-13-9(10(16)14-15-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,14,16)
InChIKey
RUCGZOTZHGPXHD-UHFFFAOYSA-N
Canonic Smiles
CCSc1n[nH]c(=O)c(n1)c1ccccc1N
Isomeric Smiles
c1(nc(n[nH]c1=O)SCC)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
7.942057
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5489821
LogD (pH = 7.4)
1.454931
Log P
1.5505365
Molar Refractivity
69.5755
Polarizability
25.705524
Polar Surface Area
79.84
Rotatable Bonds
3
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