Molecule

ID:72977

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-/m1/s1
InChIKey
NGFMICBWJRZIBI-UJPOAAIJSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccccc1CO)O)O)O)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
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation