Molecule

ID:77056

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₄
Molecular Mass
298.29336
Exact Mass
298.09535694
Charge
0
InChI
InChI=1S/C16H14N2O4/c1-21-13-6-4-9(8-14(13)22-2)15-17-11-5-3-10(16(19)20)7-12(11)18-15/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKey
CDFQRYKCDQKTAF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nc2c([nH]1)ccc(c2)C(=O)O
Isomeric Smiles
[nH]1c2ccc(cc2nc1c1ccc(c(c1)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.333305
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9414791
LogD (pH = 7.4)
-0.487448
Log P
1.2540246
Molar Refractivity
90.2527
Polarizability
32.2691
Polar Surface Area
84.44
Rotatable Bonds
4
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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