Molecule

ID:82989

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Cl₂N₃OS
Molecular Mass
338.21176
Exact Mass
336.98433828
Charge
0
InChI
InChI=1S/C14H9Cl2N3OS/c15-12-13(16)19(8-17-12)10-5-3-9(4-6-10)18-14(20)11-2-1-7-21-11/h1-8H,(H,18,20)
InChIKey
HTYSIVXUYGCOBD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)Nc1ccc(cc1)n1cnc(c1Cl)Cl
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)c2cccs2)c(c(Cl)nc1)Cl
Calculated Properties
JChem
Acid pKa
11.33006
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1600962
LogD (pH = 7.4)
3.16084
Log P
3.1609
Molar Refractivity
97.1018
Polarizability
32.623177
Polar Surface Area
46.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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