Molecule

ID:58423

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-3-13(4-2)12-7-5-11(6-8-12)9-10-14(15)16/h5-10H,3-4H2,1-2H3/b10-9+
InChIKey
AATYCRRVMKWSAC-MDZDMXLPSA-N
Canonic Smiles
CCN(c1ccc(cc1)/C=C/[N+](=O)[O-])CC
Isomeric Smiles
c1cc(ccc1N(CC)CC)/C=C/[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.719146
LogD (pH = 7.4)
2.9452076
Log P
2.9490077
Molar Refractivity
65.9741
Polarizability
24.242567
Polar Surface Area
49.06
Rotatable Bonds
5
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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