Molecule

ID:83951

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂S₂
Molecular Mass
294.82284
Exact Mass
294.00521804
Charge
0
InChI
InChI=1S/C13H11ClN2S2/c14-9-5-1-2-6-10(9)15-13(18)16-11-7-3-4-8-12(11)17/h1-8,17H,(H2,15,16,18)
InChIKey
KGLMBKIOVXIAFY-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1Cl)Nc1ccccc1S
Isomeric Smiles
N(c1c(cccc1)S)C(=S)Nc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
5.8790445
H Acceptors
0
H Donor
3
LogD (pH = 5.5)
4.5605283
LogD (pH = 7.4)
3.4275079
Log P
4.7057767
Molar Refractivity
86.8583
Polarizability
32.388626
Polar Surface Area
24.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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