Molecule

ID:77267

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)
InChIKey
GOIIVCHICYNWSG-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)/C=C/C(=O)O
Isomeric Smiles
O=C(/C=C/c1ccc(cc1)CC)O
Calculated Properties
JChem
Acid pKa
4.694644
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.226376
LogD (pH = 7.4)
0.44853652
Log P
3.0940764
Molar Refractivity
52.7021
Polarizability
19.79691
Polar Surface Area
37.3
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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