Molecule

ID:83504

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2
InChIKey
UTHUZYBSSBFPES-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)OCCO)N)[O-]
Calculated Properties
JChem
Acid pKa
15.102171
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8865265
LogD (pH = 7.4)
0.8865307
Log P
0.88653076
Molar Refractivity
50.8386
Polarizability
18.420015
Polar Surface Area
101.3
Rotatable Bonds
4
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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