Molecule

ID:79497

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₄
Molecular Mass
252.3062
Exact Mass
252.13615912
Charge
0
InChI
InChI=1S/C14H20O4/c1-4-5-11-6-7-12(18-8-9(2)15)13(10(3)16)14(11)17/h6-7,9,15,17H,4-5,8H2,1-3H3
InChIKey
ACKPXWNFKKANGO-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(c(c1O)C(=O)C)OCC(O)C
Isomeric Smiles
O(c1ccc(c(c1C(=O)C)O)CCC)CC(O)C
Calculated Properties
JChem
Acid pKa
10.450549
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8486836
LogD (pH = 7.4)
2.8483047
Log P
2.8486884
Molar Refractivity
69.8592
Polarizability
26.947908
Polar Surface Area
66.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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