Molecule

ID:36656

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄OS
Molecular Mass
236.29348
Exact Mass
236.07318202
Charge
0
InChI
InChI=1S/C10H12N4OS/c1-15-7-5-3-2-4-6(7)8-12-9(11)14-10(16)13-8/h2-5,8H,1H3,(H4,11,12,13,14,16)
InChIKey
YYCSIONLNSGRRG-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1c(OC)cccc1)S)N
Calculated Properties
JChem
Acid pKa
2.4093227
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.229186
LogD (pH = 7.4)
2.229534
Log P
2.2295365
Molar Refractivity
63.8509
Polarizability
24.457743
Polar Surface Area
72.0
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