Molecule

ID:112413

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₂O₂
Molecular Mass
390.47308
Exact Mass
390.16197994
Charge
0
InChI
InChI=1S/C28H22O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H
InChIKey
CPXHDGJIYPGMMZ-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)(c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)O
Isomeric Smiles
OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.484026
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.8526893
LogD (pH = 7.4)
5.852654
Log P
5.8526897
Molar Refractivity
121.089
Polarizability
46.68153
Polar Surface Area
40.46
Rotatable Bonds
6
Lipinski's Rule of Five
false
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