Molecule
ID:121990
General Information
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-16-11-7-10(12(14)15)13-9-6-4-3-5-8(9)11/h3-7H,2H2,1H3,(H,14,15)
InChIKey
VNNURCOPSSYKOQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(nc2c1cccc2)C(=O)O
Isomeric Smiles
n1c(cc(c2c1cccc2)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
0.99080694
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.35717076
LogD (pH = 7.4)
-0.57109714
Log P
0.4135533
Molar Refractivity
58.0753
Polarizability
23.631796
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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