Molecule

ID:35354

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₄
Molecular Mass
248.27444
Exact Mass
248.10485899
Charge
0
InChI
InChI=1S/C14H16O4/c1-17-13-4-3-9(7-14(13)18-2)10-5-11(15)8-12(16)6-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKey
IRKIDJHFWYGNFG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C1CC(=O)CC(=O)C1
Isomeric Smiles
C1(c2cc(c(cc2)OC)OC)CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.761635
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9261539
LogD (pH = 7.4)
1.9079165
Log P
1.9263915
Molar Refractivity
66.5106
Polarizability
25.845533
Polar Surface Area
52.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation