Molecule

ID:2725

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂N₃S
Molecular Mass
246.1164
Exact Mass
244.95812354
Charge
0
InChI
InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)
InChIKey
PAPYICJQRHSQGK-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1cc(sc1Cl)Cl
Isomeric Smiles
Nc1nccc(n1)c1c(Cl)sc(Cl)c1
Calculated Properties
JChem
Acid pKa
16.455854
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2494733
LogD (pH = 7.4)
3.2531474
Log P
3.2531946
Molar Refractivity
57.1681
Polarizability
23.200098
Polar Surface Area
51.8
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.18
LOG S
-3.84
Solubility (Water)
3.58e-02 g/l
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
References
Bioactivity
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