Molecule
ID:117881
General Information
Molecular Formula
C₆H₆ClN₃S
Molecular Mass
187.64994
Exact Mass
186.99709589
Charge
0
InChI
InChI=1S/C6H6ClN3S/c7-4-1-2-5(9-3-4)10-6(8)11/h1-3H,(H3,8,9,10,11)
InChIKey
WEGKERUDVFDIST-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cn1)Cl
Isomeric Smiles
N(C(=S)N)c1ncc(Cl)cc1
Calculated Properties
JChem
Acid pKa
10.966102
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.7480935
LogD (pH = 7.4)
1.7479973
Log P
1.74811
Molar Refractivity
50.55
Polarizability
18.863806
Polar Surface Area
50.94
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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