Molecule

ID:44251

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈Cl₃N₃S
Molecular Mass
356.65742
Exact Mass
354.95045131
Charge
0
InChI
InChI=1S/C14H8Cl3N3S/c15-9-3-1-2-8(6-9)13-18-19-14(21)20(13)12-5-4-10(16)7-11(12)17/h1-7H,(H,19,21)
InChIKey
MLYFRFXBTRLSRY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)n1c(S)nnc1c1cccc(c1)Cl
Isomeric Smiles
n1(c(nnc1S)c1cc(Cl)ccc1)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.020056
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.6743164
LogD (pH = 7.4)
4.183911
Log P
4.6869
Molar Refractivity
111.2217
Polarizability
35.48581
Polar Surface Area
30.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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