Molecule

ID:52027

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O
Molecular Mass
224.29764
Exact Mass
224.12011513
Charge
0
InChI
InChI=1S/C16H16O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3
InChIKey
KIRXEYNVGWVPRO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)CCc1ccccc1
Isomeric Smiles
C(c1ccc(cc1)C(=O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
16.218073
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.067256
LogD (pH = 7.4)
4.067256
Log P
4.067256
Molar Refractivity
70.799
Polarizability
27.240698
Polar Surface Area
17.07
Rotatable Bonds
4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation