Molecule

ID:59666

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₃
Molecular Mass
232.27504
Exact Mass
232.10994437
Charge
0
InChI
InChI=1S/C14H16O3/c15-10-4-5-11-12(16)9-14(17-13(11)8-10)6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2
InChIKey
PNAWIVQCNNWUBD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)OC1(CC2=O)CCCCC1
Isomeric Smiles
c12c(C(=O)CC3(O1)CCCCC3)ccc(c2)O
Calculated Properties
JChem
Acid pKa
7.7999473
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7288814
LogD (pH = 7.4)
2.5866783
Log P
2.7310379
Molar Refractivity
63.949
Polarizability
24.938051
Polar Surface Area
46.53
Rotatable Bonds
0
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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