Molecule

ID:126365

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₅
Molecular Mass
284.26348
Exact Mass
284.06847348
Charge
0
InChI
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
InChIKey
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O
Isomeric Smiles
O=c1c2c(occ1c1ccc(OC)c(O)c1)cc(O)cc2
Calculated Properties
JChem
Acid pKa
6.4770565
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5295472
LogD (pH = 7.4)
1.6194115
Log P
2.5727665
Molar Refractivity
76.1652
Polarizability
29.012115
Polar Surface Area
75.99
Rotatable Bonds
2
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