Molecule

ID:60437

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-2-9-7-5-3-4-6-8(7)10(11)12/h3-6,9H,2H2,1H3
InChIKey
CQIKVOWCSGXCCG-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(NCC)cccc1)[O-]
Calculated Properties
JChem
Acid pKa
14.12859
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3928156
LogD (pH = 7.4)
2.392816
Log P
2.392816
Molar Refractivity
48.3251
Polarizability
17.02518
Polar Surface Area
57.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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