Molecule

ID:83044

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂Cl₃N₃OS
Molecular Mass
424.73138
Exact Mass
422.97666606
Charge
0
InChI
InChI=1S/C18H12Cl3N3OS/c19-13-6-4-12(5-7-13)16(21)8-9-22-23-18-24(17(25)11-26-18)15-3-1-2-14(20)10-15/h1-10H,11H2
InChIKey
CHQQDAGMPXMMRL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C(=C/C=N/N=C/1\SCC(=O)N1c1cccc(c1)Cl)/Cl
Isomeric Smiles
N1(c2cc(ccc2)Cl)/C(=N/N=C/C=C(/c2ccc(cc2)Cl)\Cl)/SCC1=O
Calculated Properties
JChem
Acid pKa
10.773786
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0122523
LogD (pH = 7.4)
5.012071
Log P
5.0122547
Molar Refractivity
109.1884
Polarizability
41.427605
Polar Surface Area
45.03
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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