Molecule

ID:882

General Information
Structure
Loading...
Molecular Formula
C₁₆H₁₄O₃
Molecular Mass
254.28056
Exact Mass
254.09429431
Charge
0
InChI
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
InChIKey
DKYWVDODHFEZIM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
Isomeric Smiles
OC(=O)C(c1cc(ccc1)C(=O)c1ccccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.39
LogD (pH = 5.5)
1.99
Log P
3.61
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.88
Polar Surface Area
54.37
Polarizability
26.53
Molar Refractivity
72.52
LOG S
-3.85
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...