Molecule

ID:76174

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2
InChIKey
UXKLYBMQAHYULT-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ccc(cc1[N+](=O)[O-])O
Isomeric Smiles
Oc1ccc(c(c1)[N+](=O)[O-])NCCO
Calculated Properties
JChem
Acid pKa
8.849071
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.0421396
LogD (pH = 7.4)
1.0272582
Log P
1.0423408
Molar Refractivity
50.8455
Polarizability
18.352932
Polar Surface Area
95.63
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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