Molecule

ID:105312

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₂O₄
Molecular Mass
348.35204
Exact Mass
348.111007
Charge
0
InChI
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3
InChIKey
VSJKWCGYPAHWDS-UHFFFAOYSA-N
Canonic Smiles
CCC1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O
Isomeric Smiles
CCC1(O)C(=O)OCc2c1cc1n(Cc3cc4c(cccc4)nc13)c2=O
Calculated Properties
JChem
Acid pKa
11.710533
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2186455
LogD (pH = 7.4)
1.2202018
Log P
1.2202432
Molar Refractivity
94.4925
Polarizability
37.18863
Polar Surface Area
79.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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