Molecule

ID:41945

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-10(16)11-5-6-12(13(9-11)15(17)18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKey
JPQPPQDNFZASSM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCCCC1)C(=O)C
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N1CCCCC1)C(=O)C
Calculated Properties
JChem
Acid pKa
16.202576
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4292836
LogD (pH = 7.4)
2.4292874
Log P
2.4292874
Molar Refractivity
70.3561
Polarizability
25.563377
Polar Surface Area
66.13
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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