Molecule
ID:52341
General Information
Molecular Formula
C₈H₈ClNS
Molecular Mass
185.67382
Exact Mass
185.00659794
Charge
0
InChI
InChI=1S/C8H8ClNS/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKey
VRBFZACOOIIEFG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=S)N)C
Isomeric Smiles
C(=S)(c1c(ccc(c1)Cl)C)N
Calculated Properties
JChem
Acid pKa
12.473111
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.8312218
LogD (pH = 7.4)
2.831225
Log P
2.8312218
Molar Refractivity
52.9733
Polarizability
20.154678
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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