Molecule

ID:12924

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂O₄
Molecular Mass
278.34348
Exact Mass
278.15180918
Charge
0
InChI
InChI=1S/C16H22O4/c1-15(2)11-16(8-9-20-15,10-14(17)18)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKey
VCFYGZIBUZECAQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(CCOC(C1)(C)C)CC(=O)O
Isomeric Smiles
c1(ccc(cc1)OC)C1(CC(=O)O)CCOC(C1)(C)C
Calculated Properties
JChem
Acid pKa
4.4431033
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2676395
LogD (pH = 7.4)
-0.4948126
Log P
2.3595932
Molar Refractivity
76.0598
Polarizability
29.899044
Polar Surface Area
55.76
Rotatable Bonds
4
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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