Molecule
ID:38639
General Information
Molecular Formula
C₂₂H₁₉NO₄S
Molecular Mass
393.45556
Exact Mass
393.10347909
Charge
0
InChI
InChI=1S/C22H19NO4S/c24-21(25)12-19(20-10-5-11-28-20)23-22(26)27-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,23,26)(H,24,25)
InChIKey
OTFVOIGWAZDVSI-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1cccs1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(C(CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cccs1
Calculated Properties
JChem
Acid pKa
4.587182
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4488356
LogD (pH = 7.4)
1.6734856
Log P
4.410687
Molar Refractivity
105.9553
Polarizability
42.237762
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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