Molecule
ID:50752
General Information
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-9-8-3-2-7(10(12)13)4-6(8)5-11/h2-4,9,11H,5H2,1H3
InChIKey
YGERWDZJRVNQSX-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1NC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)NC)CO)[O-]
Calculated Properties
JChem
Acid pKa
14.599439
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6186579
LogD (pH = 7.4)
0.6186583
Log P
0.61865836
Molar Refractivity
50.3924
Polarizability
17.678997
Polar Surface Area
78.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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