Molecule

ID:1611

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₄
Molecular Mass
148.15708
Exact Mass
148.07355886
Charge
0
InChI
InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
InChIKey
BJBURJZEESAQPG-JGWLITMVSA-N
Canonic Smiles
C[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O)O
Isomeric Smiles
C[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1
Calculated Properties
JChem
Acid pKa
11.330229
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1953353
LogD (pH = 7.4)
-1.1953855
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
-1.79
LOG S
0.79
Solubility (Water)
9.04e+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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