Molecule

ID:128274

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₂N₃NaO₇S
Molecular Mass
553.60295
Exact Mass
553.18586566
Charge
0
InChI
InChI=1S/C26H33N3O7S.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)32)17-6-4-2)12-7-10-15-23-27(18-11-19-37(33,34)35)21-13-8-9-14-22(21)36-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChIKey
DZVCFNFOPIZQKX-UHFFFAOYSA-M
Canonic Smiles
CCCCN1C(=O)C(=C/C=C/C=c/2\oc3c(n2CCCS(=O)(=O)[O-])cccc3)C(=O)N(C1=O)CCCC.[Na+]
Isomeric Smiles
CCCCN1C(=O)C(=C/C=C/C=c\2/n(c3ccccc3o2)CCCS(=O)(=O)[O-])C(=O)N(C1=O)CCCC.[Na+]
Calculated Properties
JChem
Acid pKa
-0.88916963
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
1.6215825
LogD (pH = 7.4)
1.6215416
Log P
3.9979398
Molar Refractivity
150.6439
Polarizability
53.856434
Polar Surface Area
127.36
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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