Molecule

ID:30666

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-2-11-9-13-12-8(14-9)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,11,13)
InChIKey
QONJAEJWWUUAQE-UHFFFAOYSA-N
Canonic Smiles
CCNc1nnc(s1)c1cccnc1
Isomeric Smiles
s1c(nnc1NCC)c1cnccc1
Calculated Properties
JChem
Acid pKa
14.30678
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0595691
LogD (pH = 7.4)
1.0691025
Log P
1.0692258
Molar Refractivity
68.7496
Polarizability
21.44427
Polar Surface Area
50.7
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