Molecule
ID:122507
General Information
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-10-11(2)16(19)9-15(10)13(14(17)18)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3,(H,17,18)
InChIKey
HHLHQCWJVHHZLC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1c[n+](c(c1C)C)[O-])Cc1ccccc1
Isomeric Smiles
[n+]1(cn(c(c1C)C)C(C(=O)O)Cc1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
3.8533556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6996504
LogD (pH = 7.4)
-0.88654405
Log P
2.3507054
Molar Refractivity
71.8207
Polarizability
26.789782
Polar Surface Area
67.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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