Molecule

ID:2396

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₅
Molecular Mass
164.15648
Exact Mass
164.06847348
Charge
0
InChI
InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m0/s1
InChIKey
HDEMQQHXNOJATE-UNTFVMJOSA-N
Canonic Smiles
OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O)O
Isomeric Smiles
OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1
Calculated Properties
JChem
Acid pKa
11.327487
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.2422452
LogD (pH = 7.4)
-2.2422957
Log P
-2.2422445
Molar Refractivity
34.8263
Polarizability
14.43744
Polar Surface Area
90.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.55
LOG S
0.79
Solubility (Water)
1.02e+03 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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