Molecule

ID:104300

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₄N₂O₆S
Molecular Mass
512.70236
Exact Mass
512.29200814
Charge
0
InChI
InChI=1S/2C13H21NO.H2O4S/c2*1-9(2)14-8-13(15)12-7-10(3)5-6-11(12)4;1-5(2,3)4/h2*5-7,9,13-15H,8H2,1-4H3;(H2,1,2,3,4)
InChIKey
IUJPUMNZQBQMDI-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)[O-].Cc1ccc(c(c1)C(C[NH2+]C(C)C)O)C.Cc1ccc(c(c1)C(C[NH2+]C(C)C)O)C
Isomeric Smiles
CC(C)[NH2+]CC(O)c1cc(C)ccc1C.CC(C)[NH2+]CC(O)c1cc(C)ccc1C.[O-]S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
14.155456
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.48842594
LogD (pH = 7.4)
0.5035574
Log P
2.7014854
Molar Refractivity
75.9332
Polarizability
25.15872
Polar Surface Area
36.84
Rotatable Bonds
8
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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