Molecule

ID:41974

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₂
Molecular Mass
216.19612
Exact Mass
216.06472552
Charge
0
InChI
InChI=1S/C10H8N4O2/c11-10-12-6-5-9(13-10)7-1-3-8(4-2-7)14(15)16/h1-6H,(H2,11,12,13)
InChIKey
CEFMGOCCUMHYKX-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)c1nc(ncc1)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.528996
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8608382
LogD (pH = 7.4)
1.8725045
Log P
1.8726554
Molar Refractivity
59.4576
Polarizability
22.486832
Polar Surface Area
97.62
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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