Molecule

ID:54827

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClNO₄S
Molecular Mass
297.71422
Exact Mass
296.98625642
Charge
0
InChI
InChI=1S/C12H8ClNO4S/c1-18-11(16)14-10(15)9(19-12(14)17)6-7-2-4-8(13)5-3-7/h2-6H,1H3/b9-6-
InChIKey
NHCQXGMKPONWTA-TWGQIWQCSA-N
Canonic Smiles
COC(=O)N1C(=O)S/C(=C\c2ccc(cc2)Cl)/C1=O
Isomeric Smiles
S1C(=O)N(C(=O)/C/1=C/c1ccc(cc1)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.061903
LogD (pH = 7.4)
3.061903
Log P
3.061903
Molar Refractivity
72.2153
Polarizability
27.621172
Polar Surface Area
63.68
Rotatable Bonds
2
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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