Molecule

ID:116190

General Information
Structure
Molecular Formula
C₈H₆ClNO₄S
Molecular Mass
247.65554
Exact Mass
246.97060636
Charge
0
InChI
InChI=1S/C8H6ClNO4S/c1-10-6-4-5(15(9,12)13)2-3-7(6)14-8(10)11/h2-4H,1H3
InChIKey
VOVZUAYMQLWUCT-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)oc2c1cc(cc2)S(=O)(=O)Cl
Isomeric Smiles
c1(=O)n(c2cc(S(=O)(=O)Cl)ccc2o1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1419957
LogD (pH = 7.4)
1.1419957
Log P
1.1419957
Molar Refractivity
53.5743
Polarizability
21.383062
Polar Surface Area
63.68
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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