Molecule

ID:44487

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃S
Molecular Mass
263.31222
Exact Mass
263.06161428
Charge
0
InChI
InChI=1S/C13H13NO3S/c1-17-10-6-4-9(5-7-10)14-12(13(15)16)11-3-2-8-18-11/h2-8,12,14H,1H3,(H,15,16)
InChIKey
MYWPIJKTTXHAIE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(c1cccs1)C(=O)O
Isomeric Smiles
C(c1sccc1)(C(=O)O)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
2.6976118
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3059564
LogD (pH = 7.4)
-0.34571257
Log P
2.0773783
Molar Refractivity
70.0474
Polarizability
26.457403
Polar Surface Area
58.56
Rotatable Bonds
5
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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