Molecule

ID:37460

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O₂S
Molecular Mass
241.31
Exact Mass
241.08849774
Charge
0
InChI
InChI=1S/C10H15N3O2S/c1-5-8(6(2)13(3)12-5)9-11-7(4-16-9)10(14)15/h7,9,11H,4H2,1-3H3,(H,14,15)
InChIKey
PIMSTSHCQXFPGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1c(C)nn(c1C)C
Isomeric Smiles
N1C(CSC1c1c(nn(c1C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3011682
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7039919
LogD (pH = 7.4)
-2.5384293
Log P
-1.6753759
Molar Refractivity
73.916
Polarizability
24.207708
Polar Surface Area
67.15
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