Molecule

ID:129621

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄O₆
Molecular Mass
302.27876
Exact Mass
302.07903817
Charge
0
InChI
InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKey
DSAJORLEPQBKDA-AWEZNQCLSA-N
Canonic Smiles
COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O
Isomeric Smiles
O=C1c2c(O[C@H](c3ccc(O)c(O)c3)C1)cc(OC)cc2O
Calculated Properties
JChem
Acid pKa
8.576348
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.6770754
LogD (pH = 7.4)
2.6493254
Log P
2.6774368
Molar Refractivity
77.753
Polarizability
29.836496
Polar Surface Area
96.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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