Molecule

ID:124298

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-16-12(15)8-13-7-6-11(14)9-4-2-3-5-10(9)13/h2-7H,8H2,1H3
InChIKey
IYDOWWOCDFMIPL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cn1ccc(=O)c2c1cccc2
Isomeric Smiles
n1(c2c(c(=O)cc1)cccc2)CC(=O)OC
Calculated Properties
JChem
Acid pKa
16.697878
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4097396
LogD (pH = 7.4)
1.4097397
Log P
1.4097397
Molar Refractivity
60.1072
Polarizability
22.371801
Polar Surface Area
46.61
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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