Molecule

ID:116381

General Information
Structure
Molecular Formula
C₆H₃Cl₂N₃OS
Molecular Mass
236.07852
Exact Mass
234.93738809
Charge
0
InChI
InChI=1S/C6H3Cl2N3OS/c7-3-1-2(4(8)13-3)5-10-11-6(9)12-5/h1H,(H2,9,11)
InChIKey
KHVAKNVBHVGVCR-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1cc(sc1Cl)Cl
Isomeric Smiles
c1(c2oc(nn2)N)c(sc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.523668
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.155303
LogD (pH = 7.4)
2.1553
Log P
2.155303
Molar Refractivity
61.2941
Polarizability
19.638342
Polar Surface Area
64.94
Rotatable Bonds
1
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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