Molecule

ID:135618

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₁₁
Molecular Mass
354.20833806
Exact Mass
354.15646958
Charge
0
InChI
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKey
JCQLYHFGKNRPGE-NXBZUCECSA-N
Canonic Smiles
O[13CH2][13C@H]1O[13C@@]([13C@H]([13C@@H]1O[13C@@H]1O[13C@H]([13CH2]O)[13C@@H]([13C@@H]([13C@H]1O)O)O)O)(O)[13CH2]O
Isomeric Smiles
[13CH2]([13C@@H]1[13C@@H]([13C@@H]([13C@H]([13C@@H](O1)O[13C@@H]1[13C@H](O[13C@]([13C@H]1O)([13CH2]O)O)[13CH2]O)O)O)O)O
Calculated Properties
JChem
Acid pKa
10.279233
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-4.528842
LogD (pH = 7.4)
-4.5294075
Log P
-4.528835
Molar Refractivity
68.7741
Polarizability
28.969793
Polar Surface Area
189.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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