Molecule

ID:135670

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₆N₂O₆S₂
Molecular Mass
546.78324
Exact Mass
546.2797292
Charge
0
InChI
InChI=1S/C26H46N2O6S2/c1-23(2)17-9-11-25(23,21(29)13-17)15-35(31,32)27-19-7-5-6-8-20(19)28-36(33,34)16-26-12-10-18(14-22(26)30)24(26,3)4/h17-22,27-30H,5-16H2,1-4H3/t17?,18?,19-,20-,21?,22?,25?,26?/m0/s1
InChIKey
KVVHJCZXSZVOLS-FEUJQKBYSA-N
Canonic Smiles
OC1CC2C(C1(CC2)CS(=O)(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)CC12CCC(C2(C)C)CC1O)(C)C
Isomeric Smiles
CC1(C2CCC1(C(C2)O)CS(=O)(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)CC12CCC(C1(C)C)CC2O)C
Calculated Properties
JChem
Acid pKa
9.21096
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.3786283
LogD (pH = 7.4)
1.372759
Log P
1.3787031
Molar Refractivity
137.9446
Polarizability
56.90502
Polar Surface Area
132.8
Rotatable Bonds
6
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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