Molecule

ID:129595

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄O₈
Molecular Mass
346.28826
Exact Mass
346.06886741
Charge
0
InChI
InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3
InChIKey
XWIDINOKCRFVHQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC
Isomeric Smiles
COc1c(ccc(c1)c1c(c(=O)c2c(c(c(cc2o1)O)OC)O)O)O
Calculated Properties
JChem
Acid pKa
6.9561834
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
2.1297023
LogD (pH = 7.4)
1.5592588
Log P
2.1445222
Molar Refractivity
87.8077
Polarizability
32.866356
Polar Surface Area
125.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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