Molecule

ID:2133

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₅
Molecular Mass
176.16718
Exact Mass
176.06847348
Charge
0
InChI
InChI=1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4-,5+,6+,7-/m0/s1
InChIKey
BDIDRHMZXLEMIZ-TYDWOXHJSA-N
Canonic Smiles
OC[C@]12O[C@H]1C[C@@H]([C@H]([C@H]2O)O)O
Isomeric Smiles
OC[C@]12O[C@H]1C[C@H](O)[C@@H](O)[C@H]2O
Calculated Properties
JChem
Acid pKa
12.626411
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.6963446
LogD (pH = 7.4)
-2.6963472
Log P
-2.6963446
Molar Refractivity
37.3497
Polarizability
15.5498495
Polar Surface Area
93.45
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.25
LOG S
0.82
Solubility (Water)
1.16e+03 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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