Molecule

ID:129821

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₅O₈
Molecular Mass
287.1433
Exact Mass
287.01381215
Charge
0
InChI
InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
InChIKey
AGUIVNYEYSCPNI-UHFFFAOYSA-N
Canonic Smiles
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.15
LogD (pH = 5.5)
1.15
Log P
1.15
Rotatable Bonds
5
H Donor
0
H Acceptors
9
Lipinski's Rule of Five
true
Polar Surface Area
175.80
Polarizability
21.49
Molar Refractivity
59.54
LOG S
-4.42
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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