Molecule

ID:36742

General Information
Structure
Molecular Formula
C₁₆H₁₀Cl₂N₂OS
Molecular Mass
349.2344
Exact Mass
347.98908931
Charge
0
InChI
InChI=1S/C16H10Cl2N2OS/c17-12-7-4-8-13(18)11(12)9-14-15(21)20(16(22)19-14)10-5-2-1-3-6-10/h1-9H,(H,19,22)/b14-9+
InChIKey
QRUHCDZYSQJKFF-NTEUORMPSA-N
Canonic Smiles
SC1=N/C(=C/c2c(Cl)cccc2Cl)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2c(Cl)cccc2Cl)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.778735
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.932837
LogD (pH = 7.4)
4.0717463
Log P
5.100345
Molar Refractivity
92.6601
Polarizability
35.157303
Polar Surface Area
32.67
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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