Molecule

ID:135834

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀N₂O₆S₂
Molecular Mass
518.6455
Exact Mass
518.15452869
Charge
0
InChI
InChI=1S/C25H30N2O6S2/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33/h7-15,25-27H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)
InChIKey
RTUBHMZPHXKJST-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(cc1C)C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)NCC
Isomeric Smiles
CCNc1ccc(cc1C)C(c1ccc(c(c1)C)NCC)c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.4186559
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
1.9403024
LogD (pH = 7.4)
-0.08493389
Log P
3.4672093
Molar Refractivity
141.651
Polarizability
53.620422
Polar Surface Area
132.8
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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