Molecule

ID:67502

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
InChIKey
GABLTKRIYDNDIN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)C(=O)CCC2
Isomeric Smiles
C1(=O)CCCc2ccc(cc12)OC
Calculated Properties
JChem
Acid pKa
16.552645
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
19.529516
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation