Molecule

ID:81308

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₄
Molecular Mass
296.27748
Exact Mass
296.07970687
Charge
0
InChI
InChI=1S/C16H12N2O4/c1-21-11-8-6-10(7-9-11)17-18-14-12-4-2-3-5-13(12)15(19)22-16(14)20/h2-9,17H,1H3
InChIKey
NQEDJYAJSOLMFV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N/N=C/1\C(=O)OC(=O)c2c1cccc2
Isomeric Smiles
O1C(=O)/C(=N\Nc2ccc(cc2)OC)/c2ccccc2C1=O
Calculated Properties
JChem
Acid pKa
13.008166
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4727669
LogD (pH = 7.4)
3.4727676
Log P
3.472769
Molar Refractivity
80.5074
Polarizability
29.911316
Polar Surface Area
76.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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