Molecule
ID:81078
General Information
Molecular Formula
C₁₃H₁₇Cl₃N₂O₂S
Molecular Mass
371.71028
Exact Mass
370.00763183
Charge
0
InChI
InChI=1S/C13H17Cl3N2O2S/c1-6-7(2)9(4)11(10(5)8(6)3)21(19,20)18-12(17)13(14,15)16/h1-5H3,(H2,17,18)
InChIKey
PCUOQQFXQOEDLF-UHFFFAOYSA-N
Canonic Smiles
N=C(C(Cl)(Cl)Cl)NS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
Isomeric Smiles
S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)NC(=N)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
10.4801035
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.900038
LogD (pH = 7.4)
4.899722
Log P
4.9000416
Molar Refractivity
100.9744
Polarizability
34.500065
Polar Surface Area
70.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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...