Molecule

ID:85586

General Information
Structure
Molecular Formula
C₁₃H₁₀O₃
Molecular Mass
214.2167
Exact Mass
214.06299418
Charge
0
InChI
InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
InChIKey
ZQBAKBUEJOMQEX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1O)Oc1ccccc1
Isomeric Smiles
O(c1ccccc1)C(=O)c1c(cccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
3.98
LogD (pH = 5.5)
3.98
Log P
3.98
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.67
Polar Surface Area
46.53
Polarizability
21.97
Molar Refractivity
59.84
LOG S
-3.31
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