Molecule

ID:60703

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c1-15-10(13)6-9-11(14)12-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,12,14)/b9-6+
InChIKey
PSMQHDIICKBXEF-RMKNXTFCSA-N
Canonic Smiles
COC(=O)/C=c\1/oc2ccccc2[nH]c1=O
Isomeric Smiles
c\1(=C/C(=O)OC)/c(=O)[nH]c2c(o1)cccc2
Calculated Properties
JChem
Acid pKa
9.476952
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0845205
LogD (pH = 7.4)
1.0811226
Log P
1.084564
Molar Refractivity
57.8227
Polarizability
21.257063
Polar Surface Area
64.63
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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