Molecule

ID:71882

General Information
Structure
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKey
CUEYNOAJNUCBAP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1c(cccc1)C)S)N
Calculated Properties
JChem
Acid pKa
7.978161
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2429372
LogD (pH = 7.4)
1.1468552
Log P
1.2443739
Molar Refractivity
72.7497
Polarizability
22.49448
Polar Surface Area
56.73
Rotatable Bonds
1
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