Molecule

ID:53421

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O₃
Molecular Mass
223.18876
Exact Mass
223.07053917
Charge
0
InChI
InChI=1S/C8H8N4.HNO3/c9-5-6-1-3-7(4-2-6)12-8(10)11;2-1(3)4/h1-4H,(H4,10,11,12);(H,2,3,4)
InChIKey
VEMGTEYSZCHJBT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)O.N#Cc1ccc(cc1)NC(=N)N
Isomeric Smiles
[N+](=O)([O-])O.C(=N)(Nc1ccc(C#N)cc1)N
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6092573
LogD (pH = 7.4)
-1.4288679
Log P
0.803335
Molar Refractivity
57.9134
Polarizability
16.996025
Polar Surface Area
85.69
Rotatable Bonds
1
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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