Molecule

ID:1638

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₅
Molecular Mass
164.15648
Exact Mass
164.06847348
Charge
0
InChI
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1
InChIKey
SHZGCJCMOBCMKK-QYESYBIKSA-N
Canonic Smiles
O[C@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.30218
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.8856299
LogD (pH = 7.4)
-1.8856835
Log P
-1.8856293
Molar Refractivity
34.3797
Polarizability
14.43744
Polar Surface Area
90.15
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.39
LOG S
0.7
Solubility (Water)
8.27e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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