Molecule

ID:85921

General Information
Structure
MolImage
Molecular Formula
C₉H₅Cl₂N₅O₂S
Molecular Mass
318.1393
Exact Mass
316.95410079
Charge
0
InChI
InChI=1S/C9H5Cl2N5O2S/c10-6-1-4(2-7(11)12-6)8(17)14-15-9(18)5-3-19-16-13-5/h1-3H,(H,14,17)(H,15,18)
InChIKey
JCKZGELXDUFCHF-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)NNC(=O)c1csnn1
Isomeric Smiles
n1nc(cs1)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.95748
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.493969
LogD (pH = 7.4)
1.4938638
Log P
1.4939704
Molar Refractivity
72.1741
Polarizability
25.927795
Polar Surface Area
96.87
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
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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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