Molecule

ID:2855

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₇
Molecular Mass
194.1394
Exact Mass
194.04265266
Charge
0
InChI
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
InChIKey
AEMOLEFTQBMNLQ-QIUUJYRFSA-N
Canonic Smiles
O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.207791
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.8822365
LogD (pH = 7.4)
-6.0563807
Log P
-2.6122646
Molar Refractivity
35.7908
Polarizability
15.209947
Polar Surface Area
127.45
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.3
LOG S
0.18
Solubility (Water)
2.95e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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