Molecule

ID:111009

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKey
WFNDDSQUKATKNX-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)OCCc1ccccc1
Isomeric Smiles
CCCC(=O)OCCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.08
LogD (pH = 5.5)
3.08
Log P
3.08
Rotatable Bonds
6
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.03
Polar Surface Area
26.30
Polarizability
22.07
Molar Refractivity
56.01
LOG S
-2.53
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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