Molecule

ID:67393

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7H,2,5-6H2,1H3
InChIKey
BRCPWISABURVIH-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1CCCC2=O
Isomeric Smiles
C1(=O)CCCc2c(cccc12)OC
Calculated Properties
JChem
Acid pKa
16.520344
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1234534
LogD (pH = 7.4)
2.1234534
Log P
2.1234534
Molar Refractivity
50.7899
Polarizability
19.529663
Polar Surface Area
26.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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