Molecule

ID:73015

General Information
Structure
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Molecular Formula
C₁₆H₁₂O₅
Molecular Mass
284.26348
Exact Mass
284.06847348
Charge
0
InChI
InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
InChIKey
FFWOKTFYGVYKIR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
Isomeric Smiles
c1(cc(c2c(c1)C(=O)c1c(C2=O)c(cc(c1)OC)O)O)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.84
LogD (pH = 5.5)
3.97
Log P
3.97
Rotatable Bonds
1
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
7.89
Polar Surface Area
83.83
Polarizability
28.67
Molar Refractivity
76.62
LOG S
-4.12
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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