Molecule

ID:119864

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-7-5-11(14)9-6-8(12(15)16-2)3-4-10(9)13-7/h3-6H,1-2H3,(H,13,14)
InChIKey
CYEOHPNHZLBIFV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)c(O)cc(n2)C
Isomeric Smiles
c12c(nc(cc2O)C)ccc(c1)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.1142845
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9612517
LogD (pH = 7.4)
1.9613469
Log P
1.9621823
Molar Refractivity
58.577
Polarizability
23.726469
Polar Surface Area
59.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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