Molecule

ID:18485

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₄S
Molecular Mass
261.68212
Exact Mass
260.98625642
Charge
0
InChI
InChI=1S/C9H8ClNO4S/c1-5-9(12)11-7-4-6(16(10,13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)
InChIKey
VDOUTDKFANTPPX-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2cc(ccc2OC1C)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2NC(=O)C(Oc2cc1)C)Cl
Calculated Properties
JChem
Acid pKa
11.281121
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2696805
LogD (pH = 7.4)
1.269627
Log P
1.2696812
Molar Refractivity
59.5132
Polarizability
23.202236
Polar Surface Area
72.47
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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