Molecule

ID:15891

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c1-19-14-7-4-5-12(11-14)9-10-13-6-2-3-8-15(13)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKey
GYAQJSPEJNXRQE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CCc1ccccc1C(=O)O
Isomeric Smiles
c1c(cc(cc1)CCc1c(cccc1)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.9051945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4088314
LogD (pH = 7.4)
0.79862034
Log P
4.00952
Molar Refractivity
74.1156
Polarizability
28.290604
Polar Surface Area
46.53
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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