Molecule

ID:82463

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₂S
Molecular Mass
229.2993
Exact Mass
229.08849774
Charge
0
InChI
InChI=1S/C9H15N3O2S/c1-6-11-5-7(8(10)12-6)15(13,14)9(2,3)4/h5H,1-4H3,(H2,10,11,12)
InChIKey
IPPJAHFTVBSZBA-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(n1)N)S(=O)(=O)C(C)(C)C
Isomeric Smiles
S(=O)(=O)(c1cnc(nc1N)C)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.591288
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.51386565
LogD (pH = 7.4)
0.5142324
Log P
0.51423705
Molar Refractivity
59.9208
Polarizability
22.997547
Polar Surface Area
85.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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