Molecule

ID:44560

General Information
Structure
Molecular Formula
C₁₁H₇N₃O₃
Molecular Mass
229.19158
Exact Mass
229.0487411
Charge
0
InChI
InChI=1S/C11H7N3O3/c12-5-9-10(6-17-11(9)13)7-1-3-8(4-2-7)14(15)16/h1-4,6H,13H2
InChIKey
FUWHWPUHFPTXSB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)occ1c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])c1coc(c1C#N)N
Calculated Properties
JChem
Acid pKa
16.359058
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8171622
LogD (pH = 7.4)
1.8171622
Log P
1.8171622
Molar Refractivity
60.7076
Polarizability
22.99448
Polar Surface Area
108.77
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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