Molecule

ID:77065

General Information
Structure
Molecular Formula
C₁₆H₁₄N₂O₄
Molecular Mass
298.29336
Exact Mass
298.09535694
Charge
0
InChI
InChI=1S/C16H14N2O4/c1-21-10-4-5-11(14(8-10)22-2)15-17-12-6-3-9(16(19)20)7-13(12)18-15/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKey
INDNHBKYCFGIFI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1c1nc2c([nH]1)ccc(c2)C(=O)O
Isomeric Smiles
[nH]1c2ccc(cc2nc1c1ccc(cc1OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2854476
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.92105293
LogD (pH = 7.4)
-0.6309201
Log P
1.9622638
Molar Refractivity
90.2527
Polarizability
32.271866
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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