Molecule

ID:78396

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇N₃O₃S
Molecular Mass
273.26728
Exact Mass
273.0208121
Charge
0
InChI
InChI=1S/C12H7N3O3S/c16-15(17)9-4-1-3-8(7-9)11-13-12(18-14-11)10-5-2-6-19-10/h1-7H
InChIKey
SQURSOAJNRVVBR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1noc(n1)c1cccs1
Isomeric Smiles
[N+](=O)(c1cc(ccc1)c1noc(n1)c1cccs1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7958424
LogD (pH = 7.4)
3.7958426
Log P
3.7958426
Molar Refractivity
91.4014
Polarizability
26.578882
Polar Surface Area
84.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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