Molecule

ID:67206

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃S
Molecular Mass
185.63406
Exact Mass
184.98144582
Charge
0
InChI
InChI=1S/C6H4ClN3S/c7-6-9-3-1-2-11-4(3)5(8)10-6/h1-2H,(H2,8,9,10)
InChIKey
XGASPHHTVSWLNM-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(N)c2c(n1)ccs2
Isomeric Smiles
c1(nc2c(c(n1)N)scc2)Cl
Calculated Properties
JChem
Acid pKa
18.459768
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9856615
LogD (pH = 7.4)
1.9856921
Log P
1.9856925
Molar Refractivity
46.2029
Polarizability
17.877806
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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