Molecule

ID:33053

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂S
Molecular Mass
157.19028
Exact Mass
157.01974947
Charge
0
InChI
InChI=1S/C6H7NO2S/c1-2-5-7-4(3-10-5)6(8)9/h3H,2H2,1H3,(H,8,9)
InChIKey
NMBMFJUWTJAVBG-UHFFFAOYSA-N
Canonic Smiles
CCc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)CC)C(=O)O
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
-0.79465854
LogD (pH = 7.4)
-1.9493855
Log P
1.4990724
Molar Refractivity
37.2182
Polarizability
14.169109
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
3.201474
H Acceptors
3
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