Molecule

ID:104116

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₇
Molecular Mass
272.25124
Exact Mass
272.08960285
Charge
0
InChI
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2
InChIKey
BJRNKVDFDLYUGJ-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2ccc(cc2)O)C(C(C1O)O)O
Isomeric Smiles
OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
Calculated Properties
JChem
Acid pKa
9.820456
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-0.90197355
LogD (pH = 7.4)
-0.9035902
Log P
-0.9019529
Molar Refractivity
62.1642
Polarizability
25.27814
Polar Surface Area
119.61
Rotatable Bonds
3
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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