Molecule

ID:32209

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3
InChIKey
XBNNLAWQCMDISJ-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(NCC)cc1)[O-]
Calculated Properties
JChem
Acid pKa
18.553204
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7428085
LogD (pH = 7.4)
1.742816
Log P
1.7428161
Molar Refractivity
48.3251
Polarizability
17.02234
Polar Surface Area
57.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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