Molecule

ID:44597

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂O₃S
Molecular Mass
304.79298
Exact Mass
304.06484109
Charge
0
InChI
InChI=1S/C12H17ClN2O3S/c13-11-1-3-12(4-2-11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10H2
InChIKey
HJDMFRUBGVKLQZ-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.593096
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.27734303
LogD (pH = 7.4)
0.7756129
Log P
0.78769094
Molar Refractivity
75.1565
Polarizability
30.007334
Polar Surface Area
60.85
Rotatable Bonds
3
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