Molecule

ID:107868

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKey
DYQAZJQDLPPHNB-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)Cc1ccccc1
Isomeric Smiles
CCCCC(=O)Cc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.53
LogD (pH = 5.5)
3.53
Log P
3.53
Rotatable Bonds
5
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
15.62
Polar Surface Area
17.07
Polarizability
20.94
Molar Refractivity
54.75
LOG S
-2.74
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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