Molecule

ID:59636

General Information
Structure
Molecular Formula
C₁₆H₂₀O₄
Molecular Mass
276.3276
Exact Mass
276.13615912
Charge
0
InChI
InChI=1S/C16H20O4/c1-3-4-5-6-7-12-10(2)11-8-9-13(17)14(18)15(11)20-16(12)19/h8-9,17-18H,3-7H2,1-2H3
InChIKey
PCSMMQGQHGLTOY-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCCCCC)c(=O)oc2c1ccc(c2O)O
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2O)O)C)CCCCCC
Calculated Properties
JChem
Acid pKa
7.9864364
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.742613
LogD (pH = 7.4)
4.6447177
Log P
4.7440176
Molar Refractivity
77.1545
Polarizability
29.802076
Polar Surface Area
66.76
Rotatable Bonds
5
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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