Molecule

ID:92459

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11/h2-4H,5-7H2,1H3
InChIKey
BTYBORAHYUCUMH-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1CC(=O)CC2
Isomeric Smiles
O=C1Cc2c(cccc2CC1)OC
Calculated Properties
JChem
Acid pKa
14.801834
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0886111
LogD (pH = 7.4)
2.0886111
Log P
2.0886111
Molar Refractivity
50.6448
Polarizability
19.547987
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