Molecule

ID:112093

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₇
Molecular Mass
284.26194
Exact Mass
284.08960285
Charge
0
InChI
InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey
OLZAGZCCJJBKNZ-UJPOAAIJSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.200142
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.88588536
LogD (pH = 7.4)
-0.88589215
Log P
-0.88588524
Molar Refractivity
66.767296
Polarizability
26.55684
Polar Surface Area
116.45
Rotatable Bonds
4
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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