Molecule

ID:5412

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂O₅
Molecular Mass
332.30628
Exact Mass
332.06847348
Charge
0
InChI
InChI=1S/C20H12O5/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/h1-10,21H,(H,23,24)
InChIKey
YKGGGCXBWXHKIZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=O)c1
Isomeric Smiles
c1(O)cc2oc3cc(=O)ccc3c(c2cc1)c1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.697711
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0854965
LogD (pH = 7.4)
-1.301692
Log P
2.6491864
Molar Refractivity
103.4126
Polarizability
34.375786
Polar Surface Area
83.83
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.41
LOG S
-4.71
Solubility (Water)
6.46e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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