Molecule

ID:80680

General Information
Structure
Molecular Formula
C₉H₇ClN₂O₂S
Molecular Mass
242.68208
Exact Mass
241.99167615
Charge
0
InChI
InChI=1S/C9H7ClN2O2S/c10-15(13,14)9-4-2-8(3-5-9)12-7-1-6-11-12/h1-7H
InChIKey
AHXRGFFTKHQGOE-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1ccc(cc1)n1cccn1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)n1nccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0053103
LogD (pH = 7.4)
2.0053666
Log P
2.0053673
Molar Refractivity
58.6139
Polarizability
23.46328
Polar Surface Area
51.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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