Molecule

ID:34870

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₃
Molecular Mass
284.30984
Exact Mass
284.11609238
Charge
0
InChI
InChI=1S/C16H16N2O3/c1-9(2)7-18-8-11(16(20)21)13-10-5-3-4-6-12(10)17-14(13)15(18)19/h3-6,8-9,17H,7H2,1-2H3,(H,20,21)
InChIKey
MPLWQOCTIXHBTB-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1cc(C(=O)O)c2c(c1=O)[nH]c1c2cccc1)C
Isomeric Smiles
c1(c2c(c(=O)n(c1)CC(C)C)[nH]c1c2cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7152674
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5180034
LogD (pH = 7.4)
-0.99719733
Log P
2.3020592
Molar Refractivity
79.0399
Polarizability
30.86749
Polar Surface Area
73.4
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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