Molecule

ID:35807

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₄
Molecular Mass
310.30406
Exact Mass
310.09535694
Charge
0
InChI
InChI=1S/C17H14N2O4/c1-2-23-12-9-7-11(8-10-12)19-16(20)14-6-4-3-5-13(14)15(18-19)17(21)22/h3-10H,2H2,1H3,(H,21,22)
InChIKey
VZBKIXDHESVGNH-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1nc(C(=O)O)c2c(c1=O)cccc2
Isomeric Smiles
n1n(c(=O)c2c(c1C(=O)O)cccc2)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
2.098798
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.2843596
LogD (pH = 7.4)
-0.6467858
Log P
2.8753994
Molar Refractivity
83.6773
Polarizability
31.484959
Polar Surface Area
79.2
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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