Molecule

ID:45273

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O₂
Molecular Mass
228.28634
Exact Mass
228.11502975
Charge
0
InChI
InChI=1S/C15H16O2/c1-2-3-10-17-15-9-8-12-6-4-5-7-13(12)14(15)11-16/h4-9,11H,2-3,10H2,1H3
InChIKey
IIBSJUNEKLZMST-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc2c(c1C=O)cccc2
Isomeric Smiles
c1(c2c(ccc1OCCCC)cccc2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8414526
LogD (pH = 7.4)
3.8414526
Log P
3.8414526
Molar Refractivity
69.429
Polarizability
27.831463
Polar Surface Area
26.3
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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