Molecule
ID:122766
General Information
Molecular Formula
C₁₂H₁₃Cl₂NO₃S
Molecular Mass
322.20752
Exact Mass
320.99931964
Charge
0
InChI
InChI=1S/C12H12ClNO3S.ClH/c13-9-3-5-10(6-4-9)18(15,16)12(8-14)11-2-1-7-17-11;/h1-7,12H,8,14H2;1H
InChIKey
BOFNLZGMQRBKTQ-UHFFFAOYSA-N
Canonic Smiles
NCC(S(=O)(=O)c1ccc(cc1)Cl)c1ccco1.Cl
Isomeric Smiles
S(=O)(=O)(C(c1occc1)CN)c1ccc(cc1)Cl.Cl
Calculated Properties
JChem
Acid pKa
13.420011
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.33693737
LogD (pH = 7.4)
1.32147
Log P
1.7694805
Molar Refractivity
69.1171
Polarizability
28.049934
Polar Surface Area
73.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...