Molecule

ID:103756

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀IN₃O₅S
Molecular Mass
563.44947
Exact Mass
563.09509008
Charge
0
InChI
InChI=1S/C21H30IN3O5S/c1-13(2)10-17(24-19(27)16(23-12-26)8-9-31-3)20(28)25-18(21(29)30)11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18H,8-11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)
InChIKey
RDQXFDPVOCUTTL-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)I)CC(C)C)NC=O
Isomeric Smiles
CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(I)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3232927
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.44845298
LogD (pH = 7.4)
-0.8118699
Log P
2.6092079
Molar Refractivity
128.7892
Polarizability
50.385345
Polar Surface Area
124.6
Rotatable Bonds
13
Lipinski's Rule of Five
false
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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