Molecule

ID:134221

General Information
Structure
MolImage
Molecular Formula
C₂₆H₅₂N₆O₁₁S
Molecular Mass
656.78968
Exact Mass
656.34147751
Charge
0
InChI
InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)
InChIKey
IDDIJAWJANBQLJ-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O
Isomeric Smiles
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.CS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
7.915494
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.9015827
LogD (pH = 7.4)
-3.638875
Log P
-3.365162
Molar Refractivity
144.9508
Polarizability
56.376564
Polar Surface Area
205.84
Rotatable Bonds
23
Lipinski's Rule of Five
false
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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