Molecule

ID:86644

General Information
Structure
Molecular Formula
C₈H₆ClN₃O₂S
Molecular Mass
243.67014
Exact Mass
242.98692513
Charge
0
InChI
InChI=1S/C8H6ClN3O2S/c1-5(13)14-10-4-6-7(9)11-8-12(6)2-3-15-8/h2-4H,1H3
InChIKey
IPQYXNLNDLHWAC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O/N=C/c1c(Cl)nc2n1ccs2
Isomeric Smiles
n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6132796
LogD (pH = 7.4)
1.6132997
Log P
1.6133
Molar Refractivity
68.8132
Polarizability
21.145172
Polar Surface Area
55.96
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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