Molecule
ID:121192
General Information
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c1-15-8-4-2-7(3-5-8)9-6-12-10(16-9)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
ZXYKFIVEXNHKPO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cnc(o1)C(=O)O
Isomeric Smiles
c1(ncc(o1)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.733409
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3383951
LogD (pH = 7.4)
-2.1390908
Log P
1.3598202
Molar Refractivity
54.9777
Polarizability
22.138353
Polar Surface Area
72.56
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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