Molecule

ID:38503

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₄S
Molecular Mass
383.46074
Exact Mass
383.11912916
Charge
0
InChI
InChI=1S/C21H21NO4S/c23-19(24)21(9-11-27-12-10-21)22-20(25)26-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,25)(H,23,24)
InChIKey
KEJAASWNXTXYMD-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCSCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CSCCC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7231946
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7809628
LogD (pH = 7.4)
0.26138064
Log P
3.5573602
Molar Refractivity
104.5761
Polarizability
41.85167
Polar Surface Area
75.63
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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