Molecule

ID:82365

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂S
Molecular Mass
182.19974
Exact Mass
182.01499844
Charge
0
InChI
InChI=1S/C7H6N2O2S/c8-4-6-12(10,11)7-3-1-2-5-9-7/h1-3,5H,6H2
InChIKey
SAKACXZDAJXBCI-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1ccccn1
Isomeric Smiles
S(=O)(=O)(c1ncccc1)CC#N
Calculated Properties
JChem
Acid pKa
16.32254
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.18283927
LogD (pH = 7.4)
0.18283929
Log P
0.18283929
Molar Refractivity
43.0331
Polarizability
17.16748
Polar Surface Area
70.82
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