Molecule

ID:108495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCCCc1ccccc1
Isomeric Smiles
CC(=O)OCCCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.38
LogD (pH = 5.5)
2.38
Log P
2.38
Rotatable Bonds
5
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.99
Polar Surface Area
26.30
Polarizability
20.32
Molar Refractivity
51.38
LOG S
-1.92
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