Molecule

ID:15890

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c1-19-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16(17)18/h2-5,7-8,10-11H,6,9H2,1H3,(H,17,18)
InChIKey
DQUQPOIETBSISQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCc1ccccc1C(=O)O
Isomeric Smiles
c1(ccc(cc1)CCc1c(cccc1)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.9052274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4088628
LogD (pH = 7.4)
0.7986374
Log P
4.00952
Molar Refractivity
74.1156
Polarizability
28.289951
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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