Molecule

ID:12944

General Information
Structure
Molecular Formula
C₁₈H₁₄N₂O₄
Molecular Mass
322.31476
Exact Mass
322.09535694
Charge
0
InChI
InChI=1S/C18H14N2O4/c21-10-12-8-20(15-4-2-1-3-14(12)15)9-18(22)19-13-5-6-16-17(7-13)24-11-23-16/h1-8,10H,9,11H2,(H,19,22)
InChIKey
UNHDLLXYRPABOZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CC(=O)Nc1ccc2c(c1)OCO2
Isomeric Smiles
c1cc2c(cc1NC(=O)Cn1cc(c3c1cccc3)C=O)OCO2
Calculated Properties
JChem
Acid pKa
13.355738
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.543705
LogD (pH = 7.4)
2.5437045
Log P
2.543705
Molar Refractivity
88.754
Polarizability
34.365677
Polar Surface Area
69.56
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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