Molecule

ID:69608

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c1-11-5-3-2-4-6-7(5)9-8(10)12-6/h2-4H,1H3,(H,9,10)
InChIKey
BOKIESUSRKISCV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1[nH]c(=O)s2
Isomeric Smiles
s1c(=O)[nH]c2c1cccc2OC
Calculated Properties
JChem
Acid pKa
10.473495
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8318388
LogD (pH = 7.4)
1.8314949
Log P
1.8318431
Molar Refractivity
49.1707
Polarizability
18.241827
Polar Surface Area
38.33
Rotatable Bonds
1
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