Molecule

ID:16180

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃
Molecular Mass
228.24328
Exact Mass
228.07864424
Charge
0
InChI
InChI=1S/C14H12O3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)
InChIKey
CISXCTKEQYOZAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)OCc1ccccc1
Isomeric Smiles
C(=O)(c1cc(OCc2ccccc2)ccc1)O
Calculated Properties
JChem
Acid pKa
3.8373044
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.531456
LogD (pH = 7.4)
-0.047222186
Log P
3.1976306
Molar Refractivity
64.39
Polarizability
24.756113
Polar Surface Area
46.53
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
References
Bioactivity
Navigation