Molecule

ID:2318

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₄
Molecular Mass
148.15708
Exact Mass
148.07355886
Charge
0
InChI
InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1
InChIKey
KYPWIZMAJMNPMJ-FSIIMWSLSA-N
Canonic Smiles
O[C@@H]1C[C@H](O)[C@H](O[C@H]1C)O
Isomeric Smiles
C[C@@H]1O[C@H](O)[C@@H](O)C[C@H]1O
Calculated Properties
JChem
Acid pKa
11.433746
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.195335
LogD (pH = 7.4)
-1.1953747
Log P
-1.1953346
Molar Refractivity
33.2826
Polarizability
13.731559
Polar Surface Area
69.92
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.73
LOG S
0.76
Solubility (Water)
8.48e+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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