Molecule

ID:41843

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChIKey
YBEOYBKKSWUSBR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c(c1=O)cccc2
Isomeric Smiles
c1(c(=O)c2c([nH]c1)cccc2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.226355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2025175
LogD (pH = 7.4)
1.3127222
Log P
2.2732084
Molar Refractivity
60.6107
Polarizability
22.371433
Polar Surface Area
55.4
Rotatable Bonds
3
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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