Molecule

ID:89149

General Information
Structure
Molecular Formula
C₁₁H₇NO₂S
Molecular Mass
217.24378
Exact Mass
217.01974947
Charge
0
InChI
InChI=1S/C11H7NO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,1H3
InChIKey
AUONLJJLLQNQCK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1C#N)cccc2
Isomeric Smiles
s1c2c(cccc2)c(c1C(=O)OC)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.841283
LogD (pH = 7.4)
2.841283
Log P
2.841283
Molar Refractivity
56.9291
Polarizability
22.780603
Polar Surface Area
50.09
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