Molecule

ID:17818

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-15-11-7-6-9(8-14)13-10(11)4-3-5-12(13)16-2/h3-8H,1-2H3
InChIKey
QPWMJXDYPQFBAI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c2c1c(OC)ccc2)OC
Isomeric Smiles
c12c(c(ccc1C=O)OC)cccc2OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3598824
LogD (pH = 7.4)
2.3598824
Log P
2.3598824
Molar Refractivity
62.0186
Polarizability
24.780027
Polar Surface Area
35.53
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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