Molecule
ID:121451
General Information
Molecular Formula
C₁₅H₁₈N₂O₄
Molecular Mass
290.31442
Exact Mass
290.12665707
Charge
0
InChI
InChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
InChIKey
FCAOOSMLUZTAOT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[n+]([O-])cc(n2)CC(CC(=O)O)(C)C
Isomeric Smiles
[n+]1(c2c(nc(c1)CC(CC(=O)O)(C)C)ccc(c2)OC)[O-]
Calculated Properties
JChem
Acid pKa
3.8374395
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.63581735
LogD (pH = 7.4)
-2.2145462
Log P
1.0302558
Molar Refractivity
76.9306
Polarizability
30.60562
Polar Surface Area
84.88
Rotatable Bonds
5
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
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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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