Molecule

ID:88596

General Information
Structure
Molecular Formula
C₇H₇NO₂S
Molecular Mass
169.20098
Exact Mass
169.01974947
Charge
0
InChI
InChI=1S/C7H7NO2S/c9-7(10)5-3-8-6(11-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey
CMLJGFNWFOWZBQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(s1)C1CC1
Isomeric Smiles
s1c(cnc1C1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.259462
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.91782045
LogD (pH = 7.4)
-2.1138124
Log P
1.3249218
Molar Refractivity
40.1466
Polarizability
15.28794
Polar Surface Area
50.19
Rotatable Bonds
2
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