Molecule

ID:129034

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄O₁₂S₃
Molecular Mass
588.62446
Exact Mass
588.04298921
Charge
0
InChI
InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKey
ACZKMKGNTMOPBD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
Isomeric Smiles
O=S(=O)(O)c1cc(c(cc1O)C)Cc1cc(c(O)c(c1C)Cc1cc(c(O)cc1C)S(=O)(=O)O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.8962688
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-0.8500681
LogD (pH = 7.4)
-0.85011494
Log P
6.2791224
Molar Refractivity
138.4662
Polarizability
54.202896
Polar Surface Area
223.8
Rotatable Bonds
7
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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