Molecule

ID:35786

General Information
Structure
Molecular Formula
C₁₆H₁₄N₂O₄
Molecular Mass
298.29336
Exact Mass
298.09535694
Charge
0
InChI
InChI=1S/C16H14N2O4/c1-21-11-4-6-15(22-2)14(8-11)18-9-17-12-7-10(16(19)20)3-5-13(12)18/h3-9H,1-2H3,(H,19,20)
InChIKey
QMADMVRXHYGRER-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1n1cnc2c1ccc(c2)C(=O)O)OC
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)c1cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
2.3193228
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.14667355
LogD (pH = 7.4)
-1.3172187
Log P
0.41961032
Molar Refractivity
90.1447
Polarizability
32.281578
Polar Surface Area
73.58
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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