Molecule

ID:126999

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀N₂O₆S₄
Molecular Mass
454.5204
Exact Mass
453.94217005
Charge
0
InChI
InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
InChIKey
YSCNMFDFYJUPEF-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=C=S
Isomeric Smiles
OS(=O)(=O)c1c(/C=C/c2c(cc(cc2)N=C=S)S(=O)(=O)O)ccc(c1)N=C=S
Calculated Properties
JChem
LogD (pH = 7.4)
-0.03
LogD (pH = 5.5)
-0.03
Log P
1.51
Rotatable Bonds
6
H Donor
2
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
-3.23
Polar Surface Area
133.46
Polarizability
43.09
Molar Refractivity
116.88
LOG S
-5.92
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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