Molecule

ID:76552

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O
Molecular Mass
174.23896
Exact Mass
174.10446507
Charge
0
InChI
InChI=1S/C12H14O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h1,4-8,13H,9-10H2,2H3
InChIKey
WNPHXLHWIRDVPK-UHFFFAOYSA-N
Canonic Smiles
C#CC(CCc1ccccc1)(O)C
Isomeric Smiles
OC(C#C)(CCc1ccccc1)C
Calculated Properties
JChem
Acid pKa
13.568426
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5075526
LogD (pH = 7.4)
2.5075524
Log P
2.5075526
Molar Refractivity
54.1185
Polarizability
20.845028
Polar Surface Area
20.23
Rotatable Bonds
3
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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