Molecule

ID:521

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇Cl₃N₂S
Molecular Mass
411.77568
Exact Mass
410.01780259
Charge
0
InChI
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
InChIKey
SWLMUYACZKCSHZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1
Isomeric Smiles
Clc1c(SC(CCc2ccc(Cl)cc2)Cn2ccnc2)c(Cl)ccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.0206056
LogD (pH = 7.4)
6.4849215
Log P
6.5524845
Molar Refractivity
108.986
Polarizability
42.21479
Polar Surface Area
17.82
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.7
LOG S
-5.7
Solubility (Water)
8.18e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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