Molecule

ID:105378

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
InChIKey
PHJFLPMVEFKEPL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccc(c2)CC(=O)O
Isomeric Smiles
COc1ccc2cc(CC(=O)O)ccc2c1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.62
LogD (pH = 5.5)
1.08
Log P
2.44
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.16
Polar Surface Area
46.53
Polarizability
22.87
Molar Refractivity
60.28
LOG S
-2.99
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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