Molecule

ID:44527

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3
InChIKey
MNIKERWISBANET-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1N)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1N)NC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.147278
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.55696285
LogD (pH = 7.4)
0.5570807
Log P
0.5570822
Molar Refractivity
48.2769
Polarizability
16.351671
Polar Surface Area
83.87
Rotatable Bonds
2
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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