Molecule

ID:107317

General Information
Structure
MolImage
Molecular Formula
C₇H₃N₃O₄S
Molecular Mass
225.18142
Exact Mass
224.98442659
Charge
0
InChI
InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChIKey
XQDQRCRASHAZBA-UHFFFAOYSA-N
Canonic Smiles
N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(SC#N)c(c1)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.15
LogD (pH = 5.5)
2.15
Log P
2.15
Rotatable Bonds
3
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Polar Surface Area
110.07
Polarizability
18.45
Molar Refractivity
52.56
LOG S
-4.10
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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