Molecule

ID:89459

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O
Molecular Mass
174.23896
Exact Mass
174.10446507
Charge
0
InChI
InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
YKAYMASDSHFOGI-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(CC1)c1ccccc1
Isomeric Smiles
O=C1CCC(c2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
19.830477
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9090173
LogD (pH = 7.4)
2.9090173
Log P
2.9090173
Molar Refractivity
52.891
Polarizability
20.738705
Polar Surface Area
17.07
Rotatable Bonds
1
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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