Molecule
ID:58382
General Information
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4-5,13H,6H2,1-3H3
InChIKey
GJSOCYDNDMREOL-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C)cc(c(c1C)C=O)C
Isomeric Smiles
c1(cc(c(c(c1CO)C)C=O)C)C
Calculated Properties
JChem
Acid pKa
14.938306
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4586625
LogD (pH = 7.4)
2.4586625
Log P
2.4586625
Molar Refractivity
54.5815
Polarizability
19.969286
Polar Surface Area
37.3
Rotatable Bonds
2
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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