Molecule

ID:116688

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂S
Molecular Mass
224.70986
Exact Mass
224.01749698
Charge
0
InChI
InChI=1S/C10H9ClN2S/c11-9-4-2-1-3-8(9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
InChIKey
RKQQTALYAVPJQO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Cn1ccnc1S
Isomeric Smiles
n1(c(ncc1)S)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
7.5494213
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.963542
LogD (pH = 7.4)
2.9582055
Log P
3.1844268
Molar Refractivity
60.81
Polarizability
23.425264
Polar Surface Area
17.82
Rotatable Bonds
2
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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