Molecule

ID:125026

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O₃
Molecular Mass
223.18876
Exact Mass
223.07053917
Charge
0
InChI
InChI=1S/C8H8N4.HNO3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H3,9,10,11,12);(H,2,3,4)
InChIKey
MFSMBDFHTXHAKX-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(n1)c1ccccc1.[O-][N+](=O)O
Isomeric Smiles
n1c([nH]nc1N)c1ccccc1.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
12.439676
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4653689
LogD (pH = 7.4)
1.4655344
Log P
1.4655405
Molar Refractivity
58.6675
Polarizability
17.651321
Polar Surface Area
67.59
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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