Molecule

ID:26895

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClNO₃S
Molecular Mass
337.82114
Exact Mass
337.05394206
Charge
0
InChI
InChI=1S/C16H16ClNO3S/c1-9-4-5-10(2)11(6-9)12-8-22-15(18-13(19)7-17)14(12)16(20)21-3/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKey
HYLAWGDBLINLHM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(scc1c1cc(C)ccc1C)NC(=O)CCl
Isomeric Smiles
c1(c(scc1c1c(ccc(c1)C)C)NC(=O)CCl)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.913199
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.022267
LogD (pH = 7.4)
5.021019
Log P
5.022283
Molar Refractivity
89.1838
Polarizability
34.616905
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
false
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