Molecule

ID:2176

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O₆
Molecular Mass
194.18246
Exact Mass
194.07903817
Charge
0
InChI
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6+,7+/m1/s1
InChIKey
OFSVCCCZZQKHKQ-PIYBLCFFSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H](C(=O)CO)OC)O)O
Isomeric Smiles
CO[C@H]([C@@H](O)[C@H](O)CO)C(=O)CO
Calculated Properties
JChem
Acid pKa
12.4780035
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.6239054
LogD (pH = 7.4)
-2.623909
Log P
-2.6239054
Molar Refractivity
42.313
Polarizability
17.113724
Polar Surface Area
107.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.93
LOG S
0.42
Solubility (Water)
5.07e+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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