Molecule

ID:87163

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O
Molecular Mass
220.26588
Exact Mass
220.088815
Charge
0
InChI
InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3
InChIKey
NXXNVJDXUHMAHU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c2ccccc2cc2c1cccc2
Isomeric Smiles
O=C(c1c2c(cc3ccccc13)cccc2)C
Calculated Properties
JChem
Acid pKa
15.674576
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.509847
LogD (pH = 7.4)
3.509847
Log P
3.509847
Molar Refractivity
69.3612
Polarizability
29.341387
Polar Surface Area
17.07
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