Molecule

ID:43979

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c15-9-10-5-7-13(8-6-10)11-1-3-12(4-2-11)14(16)17/h1-4,10,15H,5-9H2
InChIKey
DJKPUSPBJFCEMA-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])N1CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
15.467152
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7999114
LogD (pH = 7.4)
1.7999339
Log P
1.7999341
Molar Refractivity
66.3536
Polarizability
24.2904
Polar Surface Area
69.29
Rotatable Bonds
3
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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