Molecule

ID:3974

General Information
Structure
Molecular Formula
C₆H₁₂O₅
Molecular Mass
164.15648
Exact Mass
164.06847348
Charge
0
InChI
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5-,6+/m0/s1
InChIKey
PMMURAAUARKVCB-OMMKOOBNSA-N
Canonic Smiles
OC[C@@H]1O[C@H](O)C[C@@H]([C@H]1O)O
Isomeric Smiles
OC[C@@H]1O[C@H](O)C[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.294304
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.0319011
LogD (pH = 7.4)
-2.0319066
Log P
-2.0319011
Molar Refractivity
34.4127
Polarizability
14.43744
Polar Surface Area
90.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.54
LOG S
0.78
Solubility (Water)
9.84e+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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