Molecule

ID:82585

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂N₅S
Molecular Mass
274.1298
Exact Mass
272.96427155
Charge
0
InChI
InChI=1S/C8H5Cl2N5S/c9-7-6(16-8(10)15-7)3-14-5(2-12)4(13)1-11/h14H,3,13H2
InChIKey
VYNSRLAAYPOEFL-UHFFFAOYSA-N
Canonic Smiles
N/C(=C(/C#N)\NCc1sc(nc1Cl)Cl)/C#N
Isomeric Smiles
n1c(sc(c1Cl)CN/C(=C(/C#N)\N)/C#N)Cl
Calculated Properties
JChem
Acid pKa
19.461384
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7831614
LogD (pH = 7.4)
0.78316146
Log P
0.78316146
Molar Refractivity
65.0871
Polarizability
23.226768
Polar Surface Area
98.52
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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