Molecule

ID:36713

General Information
Structure
Molecular Formula
C₁₈H₁₁NO₃
Molecular Mass
289.28484
Exact Mass
289.07389322
Charge
0
InChI
InChI=1S/C18H11NO3/c20-18(21)13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)22-17/h1-10H,(H,20,21)
InChIKey
PXEKAYOEMDHHPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1c(ccc2)c1nc2c(o1)cccc2
Isomeric Smiles
c1ccc2c(c1)nc(o2)c1cccc2c1c(ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.493504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.99362
LogD (pH = 7.4)
0.6143325
Log P
3.9916954
Molar Refractivity
91.5311
Polarizability
34.006134
Polar Surface Area
63.33
Rotatable Bonds
2
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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