Molecule

ID:88754

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h1-4,8H,5-7H2,(H,12,13)
InChIKey
TULDPXYHBFBRGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1Cc2c(C1)cccc2
Isomeric Smiles
OC(=O)CC1Cc2ccccc2C1
Calculated Properties
JChem
Acid pKa
4.6351295
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4727768
LogD (pH = 7.4)
-0.30442977
Log P
2.3922772
Molar Refractivity
49.7542
Polarizability
19.311258
Polar Surface Area
37.3
Rotatable Bonds
2
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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