Molecule

ID:57402

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₄
Molecular Mass
248.27444
Exact Mass
248.10485899
Charge
0
InChI
InChI=1S/C14H16O4/c1-17-12-3-4-14(18-2)13(8-12)9-5-10(15)7-11(16)6-9/h3-4,8-9H,5-7H2,1-2H3
InChIKey
IORAMGISNOTYIW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C1CC(=O)CC(=O)C1)OC
Isomeric Smiles
c1cc(cc(c1OC)C1CC(=O)CC(=O)C1)OC
Calculated Properties
JChem
Acid pKa
8.64663
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9260819
LogD (pH = 7.4)
1.9024673
Log P
1.9263915
Molar Refractivity
66.5106
Polarizability
25.843307
Polar Surface Area
52.6
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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