Molecule

ID:103757

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₇N₃O₅S
Molecular Mass
527.67548
Exact Mass
527.2453923
Charge
0
InChI
InChI=1S/C28H37N3O5S/c1-20(2)16-24(30-26(33)23(29-19-32)14-15-37-3)27(34)31-25(17-21-10-6-4-7-11-21)28(35)36-18-22-12-8-5-9-13-22/h4-13,19-20,23-25H,14-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)
InChIKey
JLPUHKTWXUMQGL-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NC(C(=O)OCc1ccccc1)Cc1ccccc1)CC(C)C)NC=O
Isomeric Smiles
CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.044544
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.5506303
LogD (pH = 7.4)
3.550622
Log P
3.5506306
Molar Refractivity
144.8084
Polarizability
56.842705
Polar Surface Area
113.6
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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