Molecule

ID:5400

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄O₅
Molecular Mass
334.32216
Exact Mass
334.08412355
Charge
0
InChI
InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)
InChIKey
MURGITYSBWUQTI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)Oc1c(C2c2ccccc2C(=O)O)ccc(c1)O
Isomeric Smiles
c1(O)cc2Oc3cc(O)ccc3C(c2cc1)c1ccccc1C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.83
LogD (pH = 5.5)
2.45
Log P
4.06
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.89
Polar Surface Area
86.99
Polarizability
33.88
Molar Refractivity
91.84
LOG S
-4.15
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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