Molecule

ID:27487

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h3-7H,1,8H2,2H3
InChIKey
BLAHXQHYMANQBP-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(c1ccc(cc1)OCC=C)C
Calculated Properties
JChem
Acid pKa
16.271708
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.104472
LogD (pH = 7.4)
2.104472
Log P
2.104472
Molar Refractivity
52.0867
Polarizability
20.02296
Polar Surface Area
26.3
Rotatable Bonds
4
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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