Molecule

ID:78115

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKey
MBNPJRQKQLLRIS-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)S(=O)(=O)C
Isomeric Smiles
Nc1cc(ccc1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.69419
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.015694551
LogD (pH = 7.4)
-0.015375663
Log P
-0.0153715955
Molar Refractivity
44.762
Polarizability
17.460678
Polar Surface Area
60.16
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