Molecule

ID:81181

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇Cl₃N₂O₃S
Molecular Mass
447.76318
Exact Mass
446.00254645
Charge
0
InChI
InChI=1S/C18H17Cl3N2O3S/c1-23(22-27(25,26)13-8-6-12(19)7-9-13)18(24)15-10-11-4-2-3-5-14(11)16(15)17(20)21/h2-9,15-17,22H,10H2,1H3
InChIKey
AMAHXVATQHLCAR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)NN(C(=O)C1Cc2c(C1C(Cl)Cl)cccc2)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)NN(C(=O)C1C(c2c(cccc2)C1)C(Cl)Cl)C
Calculated Properties
JChem
Acid pKa
4.7705474
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.9255085
LogD (pH = 7.4)
4.9889708
Log P
4.081805
Molar Refractivity
107.8793
Polarizability
42.37644
Polar Surface Area
66.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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