Molecule

ID:113782

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₂N₃S
Molecular Mass
234.1057
Exact Mass
232.95812354
Charge
0
InChI
InChI=1S/C7H5Cl2N3S/c8-3-1-2-4(9)6-5(3)11-7(12-10)13-6/h1-2H,10H2,(H,11,12)
InChIKey
RRAGSBRZTNXWEH-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(s1)c(Cl)ccc2Cl
Isomeric Smiles
c12c(sc(n1)NN)c(ccc2Cl)Cl
Calculated Properties
JChem
Acid pKa
3.856293
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0853972
LogD (pH = 7.4)
3.0950096
Log P
3.3974538
Molar Refractivity
55.9183
Polarizability
22.01341
Polar Surface Area
50.94
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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