Molecule

ID:31357

General Information
Structure
Molecular Formula
C₈H₆ClNO₂S₂
Molecular Mass
247.72174
Exact Mass
246.95284812
Charge
0
InChI
InChI=1S/C8H6ClNO2S2/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
InChIKey
PMMBRDLKYRRHMI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(s1)cc(cc2)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2sc(nc2cc1)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1825998
LogD (pH = 7.4)
2.1828365
Log P
2.1828396
Molar Refractivity
55.7636
Polarizability
23.46762
Polar Surface Area
47.03
Rotatable Bonds
1
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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