Molecule

ID:126265

General Information
Structure
MolImage
Molecular Formula
C₂₇H₁₈N₄Na₂O₉S₂
Molecular Mass
652.56276
Exact Mass
652.03105874
Charge
0
InChI
InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKey
BIRIBMFCDVVRKL-UHFFFAOYSA-L
Canonic Smiles
OCc1cc(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c(c(c1O)/N=N/c1ccc(c2c1cccc2)S(=O)(=O)[O-])O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1c(cc(CO)c(O)c1/N=N/c1ccc(c2ccccc12)S(=O)(=O)[O-])/N=N/c1ccc(c2ccccc12)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.5197005
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
0.91741145
LogD (pH = 7.4)
-0.17568903
Log P
1.5639682
Molar Refractivity
157.3757
Polarizability
60.511463
Polar Surface Area
224.53
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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