Molecule

ID:3069

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇Cl₂NO₃S
Molecular Mass
434.33558
Exact Mass
433.03061977
Charge
0
InChI
InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
InChIKey
UKNZREOUDLFUFF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C
Isomeric Smiles
CC(C)N(C(=O)c1c(Cl)cc(Cl)cc1)c1c(sc(c1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5584219
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1896214
LogD (pH = 7.4)
2.7679636
Log P
6.125065
Molar Refractivity
112.5508
Polarizability
44.18794
Polar Surface Area
57.61
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.37
LOG S
-6.2
Solubility (Water)
2.76e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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