Molecule

ID:118260

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c14-8-1-2-9-10(7-8)16-11(12-9)13-3-5-15-6-4-13/h1-2,7,14H,3-6H2
InChIKey
XRQSMBADERZPGX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)sc(n2)N1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
9.245166
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3828132
LogD (pH = 7.4)
2.3775706
Log P
2.3837
Molar Refractivity
62.086
Polarizability
24.682037
Polar Surface Area
45.59
Rotatable Bonds
1
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