Molecule

ID:71478

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₄
Molecular Mass
296.27748
Exact Mass
296.07970687
Charge
0
InChI
InChI=1S/C16H12N2O4/c1-21-12-4-2-10-3-5-13(9-11(10)8-12)22-15-14(16(19)20)17-6-7-18-15/h2-9H,1H3,(H,19,20)
InChIKey
GFPLASXITNVYQD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(cc2)Oc1nccnc1C(=O)O
Isomeric Smiles
c1(c(Oc2cc3c(cc2)ccc(c3)OC)nccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7718728
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.77718794
LogD (pH = 7.4)
-0.7677885
Log P
2.5078845
Molar Refractivity
78.0961
Polarizability
31.221216
Polar Surface Area
81.54
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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