Molecule

ID:103503

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀N₄O₈S₂
Molecular Mass
450.4026
Exact Mass
449.9940053
Charge
0
InChI
InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)
InChIKey
JADQARCBSBASKV-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1ccc(o1)c1nc(nnc1c1ccc(o1)S(=O)(=O)O)c1ccccn1
Isomeric Smiles
OS(=O)(=O)c1ccc(o1)c1c(nc(nn1)c1ncccc1)c1ccc(o1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.9679337
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
-4.045233
LogD (pH = 7.4)
-4.0452256
Log P
-4.0246944
Molar Refractivity
109.5296
Polarizability
42.059444
Polar Surface Area
186.58
Rotatable Bonds
5
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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