Molecule

ID:89528

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O
Molecular Mass
174.23896
Exact Mass
174.10446507
Charge
0
InChI
InChI=1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
InChIKey
UYJCNOMEGPDXMV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)C(=O)CCC2
Isomeric Smiles
O=C1c2cc(cc(c2CCC1)C)C
Calculated Properties
JChem
Acid pKa
16.74664
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3079674
LogD (pH = 7.4)
3.3079674
Log P
3.3079674
Molar Refractivity
54.4091
Polarizability
20.556763
Polar Surface Area
17.07
Rotatable Bonds
0
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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