Molecule

ID:71747

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₄S
Molecular Mass
305.77774
Exact Mass
305.04885668
Charge
0
InChI
InChI=1S/C12H16ClNO4S/c1-18-12(15)10-6-2-3-7-11(10)14-8-4-5-9-19(13,16)17/h2-3,6-7,14H,4-5,8-9H2,1H3
InChIKey
OQRQZIZHFDUDGM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1NCCCCS(=O)(=O)Cl
Isomeric Smiles
c1ccc(c(c1)NCCCCS(=O)(=O)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.489668
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4622698
LogD (pH = 7.4)
2.4625072
Log P
2.4625103
Molar Refractivity
76.0451
Polarizability
29.413324
Polar Surface Area
72.47
Rotatable Bonds
8
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