Molecule

ID:119951

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₅
Molecular Mass
284.26348
Exact Mass
284.06847348
Charge
0
InChI
InChI=1S/C16H12O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,17-18H,1H3
InChIKey
NQQPLJDNDBFHME-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c(=O)oc2c(c1O)ccc(c2)O
Isomeric Smiles
c1(c(c2c(oc1=O)cc(cc2)O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
6.685712
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2092178
LogD (pH = 7.4)
1.3763356
Log P
2.2366638
Molar Refractivity
76.3371
Polarizability
29.101913
Polar Surface Area
75.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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