Molecule

ID:39279

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₉NO₄S
Molecular Mass
405.46626
Exact Mass
405.10347909
Charge
0
InChI
InChI=1S/C23H19NO4S/c25-22(26)14-29-16-11-9-15(10-12-16)24-23(27)28-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
InChIKey
WMZMXQSJFVQHHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.538904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8567617
LogD (pH = 7.4)
1.4476056
Log P
4.8110046
Molar Refractivity
114.5481
Polarizability
44.782185
Polar Surface Area
75.63
Rotatable Bonds
7
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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