Molecule
ID:123146
General Information
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-15-10-4-3-8(7-11(10)16-2)9-5-6-13-12(17)14-9/h3-7H,1-2H3,(H,13,14,17)
InChIKey
PVKFJIMDQZULSV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1ccnc(n1)S
Isomeric Smiles
n1c(nccc1c1cc(c(cc1)OC)OC)S
Calculated Properties
JChem
Acid pKa
9.368692
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.53939
LogD (pH = 7.4)
2.534994
Log P
2.5394619
Molar Refractivity
68.3687
Polarizability
27.598652
Polar Surface Area
44.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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...