Molecule

ID:73050

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄S
Molecular Mass
385.47662
Exact Mass
385.13477922
Charge
0
InChI
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
InChIKey
ODUOJXZPIYUATO-UHFFFAOYSA-N
Canonic Smiles
O=C(CNC(=O)C(Cc1ccccc1)CSC(=O)C)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)CNC(=O)C(CSC(=O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
12.602205
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1748388
LogD (pH = 7.4)
3.1748364
Log P
3.1748388
Molar Refractivity
105.9974
Polarizability
41.64099
Polar Surface Area
72.47
Rotatable Bonds
11
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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