Molecule
ID:68353
General Information
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c10-8(11)5-2-1-3-6-7(5)12-4-9-6/h1-4H,(H,10,11)
InChIKey
ORSZGLLQNYSMNO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1scn2
Isomeric Smiles
s1cnc2c1c(ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8524406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8342263
LogD (pH = 7.4)
-1.7196562
Log P
1.6811159
Molar Refractivity
44.3849
Polarizability
17.969284
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...