Molecule

ID:78993

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-2-5-11(14)10-8-9-6-3-4-7-12(9)16-13(10)15/h3-4,6-8H,2,5H2,1H3
InChIKey
HMTUJOLTTSWOHC-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1cc2ccccc2oc1=O
Isomeric Smiles
o1c(=O)c(cc2ccccc12)C(=O)CCC
Calculated Properties
JChem
Acid pKa
19.609285
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8453326
LogD (pH = 7.4)
2.8453326
Log P
2.8453326
Molar Refractivity
60.4019
Polarizability
23.135195
Polar Surface Area
43.37
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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