Molecule

ID:25908

General Information
Structure
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,9H,2-3,8H2,1H3
InChIKey
XHWMNHADTZZHGI-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)C=O
Isomeric Smiles
O=Cc1ccc(cc1)OCCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.851976
LogD (pH = 7.4)
2.851976
Log P
2.851976
Molar Refractivity
52.9788
Polarizability
20.263056
Polar Surface Area
26.3
Rotatable Bonds
5
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