Molecule

ID:63089

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₄O₂S
Molecular Mass
244.6582
Exact Mass
243.9821741
Charge
0
InChI
InChI=1S/C7H5ClN4O2S/c8-15(13,14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKey
HXFGIDWWUVWVHT-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1ccc(cc1)c1n[nH]nn1
Isomeric Smiles
n1[nH]nnc1c1ccc(cc1)S(=O)(=O)Cl
Calculated Properties
JChem
Acid pKa
7.352941
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9222084
LogD (pH = 7.4)
1.6162925
Log P
1.928088
Molar Refractivity
67.6144
Polarizability
21.823381
Polar Surface Area
88.6
Rotatable Bonds
2
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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