Molecule
ID:58620
General Information
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3
InChIKey
QJRMUROMTUDYAH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(=O)c1ccc(cc1)C
Isomeric Smiles
c1c(ccc(c1)C(=O)CC(=O)C)C
Calculated Properties
JChem
Acid pKa
9.234984
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2660887
LogD (pH = 7.4)
2.2598684
Log P
2.2661686
Molar Refractivity
51.3972
Polarizability
19.580122
Polar Surface Area
34.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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