Molecule
ID:121462
General Information
Molecular Formula
C₁₆H₁₆N₂O₄
Molecular Mass
300.30924
Exact Mass
300.111007
Charge
0
InChI
InChI=1S/C16H16N2O4/c1-10-15(13(19)9-14(20)16(21)22-3)11(2)18(17-10)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKey
VBQJJAMJORGUKF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)c1ccccc1
Isomeric Smiles
c1(c(n(nc1C)c1ccccc1)C)C(=O)CC(=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.765068
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5078206
LogD (pH = 7.4)
2.4899824
Log P
2.508319
Molar Refractivity
81.0229
Polarizability
31.051275
Polar Surface Area
78.26
Rotatable Bonds
6
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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