Molecule

ID:82173

General Information
Structure
MolImage
Molecular Formula
C₁₈H₈N₄O₈S
Molecular Mass
440.34312
Exact Mass
440.00628424
Charge
0
InChI
InChI=1S/C18H8N4O8S/c23-19(24)9-4-13-12(8-11-2-1-3-31-11)14-5-10(20(25)26)7-16(22(29)30)18(14)17(13)15(6-9)21(27)28/h1-8H
InChIKey
GSVMEWNJWSDIGP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc2c1c1c(/C/2=C\c2cccs2)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])/C/2=C\c1cccs1)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.093083
LogD (pH = 7.4)
5.093083
Log P
5.093083
Molar Refractivity
120.3324
Polarizability
40.042625
Polar Surface Area
183.28
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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