Molecule

ID:58368

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-9-5-6-11(15(17)18)8-13(9)14-10-3-2-4-12(16)7-10/h5-8,14H,2-4H2,1H3
InChIKey
SGRXVUBUSDQRPA-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1cc(ccc1C)[N+](=O)[O-]
Isomeric Smiles
C1CCC(=CC1=O)Nc1c(ccc(c1)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
16.121614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5469708
LogD (pH = 7.4)
2.5469708
Log P
2.5469708
Molar Refractivity
71.7434
Polarizability
25.259405
Polar Surface Area
74.92
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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