Molecule

ID:108229

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₆
Molecular Mass
300.26288
Exact Mass
300.0633881
Charge
0
InChI
InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2
InChIKey
HLUCICHZHWJHLL-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C2CC3(C(=C2C=C1O)c1ccc(c(c1OC3)O)O)O
Isomeric Smiles
OC1=CC2=C3c4c(OCC3(O)CC2=CC1=O)c(O)c(O)cc4
Calculated Properties
JChem
LogD (pH = 7.4)
0.32
LogD (pH = 5.5)
0.34
Log P
0.34
Rotatable Bonds
0
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
8.72
Polar Surface Area
107.22
Polarizability
29.20
Molar Refractivity
79.12
LOG S
-2.59
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