Molecule

ID:42085

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-7-2-4-8(5-3-7)15(13,14)6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
InChIKey
ZPEOWHYBZZPAEJ-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/CS(=O)(=O)c1ccc(cc1)C)\N
Isomeric Smiles
S(=O)(=O)(C/C(=N/O)/N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
8.7948065
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5205456
LogD (pH = 7.4)
0.50410664
Log P
0.5212305
Molar Refractivity
56.7044
Polarizability
22.51864
Polar Surface Area
92.75
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