Molecule

ID:74447

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₇
Molecular Mass
286.27782
Exact Mass
286.10525292
Charge
0
InChI
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m0/s1
InChIKey
NGFMICBWJRZIBI-WJTVCTBASA-N
Canonic Smiles
OC[C@@H]1O[C@H](Oc2ccccc2CO)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
O([C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO)c1c(cccc1)CO
Calculated Properties
JChem
Acid pKa
12.19871
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.3657374
LogD (pH = 7.4)
-1.3657442
Log P
-1.3657373
Molar Refractivity
66.9992
Polarizability
27.106068
Polar Surface Area
119.61
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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