Molecule
ID:61528
General Information
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,9H2,1-2H3
InChIKey
CVZREHYXQNAPKJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1N)S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)C)N)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.712471
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4977595
LogD (pH = 7.4)
0.49804613
Log P
0.4980498
Molar Refractivity
49.8032
Polarizability
19.22081
Polar Surface Area
60.16
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...