Molecule

ID:103378

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₄N₂O₈S
Molecular Mass
568.72256
Exact Mass
568.28183738
Charge
0
InChI
InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)
InChIKey
PYSODLWHFWCFLV-UHFFFAOYSA-N
Canonic Smiles
CCCCC/C=C/C/C=C/C=C/C=C/C(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric Smiles
CCCCC/C=C/C/C=C/C=C/C=C/C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)O)C(O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
1.7728935
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-1.4296012
LogD (pH = 7.4)
-4.8242707
Log P
1.1398587
Molar Refractivity
155.7075
Polarizability
59.345997
Polar Surface Area
187.25
Rotatable Bonds
23
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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