Molecule

ID:122574

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₄S
Molecular Mass
249.24258
Exact Mass
249.00957871
Charge
0
InChI
InChI=1S/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5-
InChIKey
LXRKDEAFRQCTBN-YVMONPNESA-N
Canonic Smiles
O=C1NC(=O)/C(=C/c2ccc(cc2)C(=O)O)/S1
Isomeric Smiles
N1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)/C1=O
Calculated Properties
JChem
Acid pKa
4.0677104
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.061314836
LogD (pH = 7.4)
-1.7285162
Log P
1.5075419
Molar Refractivity
63.4772
Polarizability
23.590956
Polar Surface Area
83.47
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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