Molecule

ID:116692

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂OS
Molecular Mass
206.2642
Exact Mass
206.05138395
Charge
0
InChI
InChI=1S/C10H10N2OS/c1-13-9-4-2-8(3-5-9)12-7-6-11-10(12)14/h2-7H,1H3,(H,11,14)
InChIKey
LIEBCNQPMNARMP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1ccnc1S
Isomeric Smiles
n1(c(ncc1)S)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
7.938985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8715329
LogD (pH = 7.4)
1.8951453
Log P
2.004
Molar Refractivity
67.9527
Polarizability
22.993742
Polar Surface Area
27.05
Rotatable Bonds
2
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