Molecule

ID:111036

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆N₂Na₂O₇S₂
Molecular Mass
494.44908
Exact Mass
494.01943142
Charge
0
InChI
InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKey
SWPPXVFKWWEYSV-UHFFFAOYSA-L
Canonic Smiles
Cc1cc(C)c(cc1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Cc1cc(C)c(C)cc1/N=N/c1c(O)c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.9333882
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
0.8643192
LogD (pH = 7.4)
0.8625442
Log P
1.7300545
Molar Refractivity
112.9333
Polarizability
44.016796
Polar Surface Area
159.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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