Molecule

ID:103170

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₅
Molecular Mass
164.15648
Exact Mass
164.06847348
Charge
0
InChI
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1
InChIKey
VRYALKFFQXWPIH-HSUXUTPPSA-N
Canonic Smiles
O=CC[C@H]([C@H]([C@@H](CO)O)O)O
Isomeric Smiles
O=CC[C@@H](O)[C@@H](O)[C@H](O)CO
Calculated Properties
JChem
Acid pKa
12.838305
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.853202
LogD (pH = 7.4)
-2.8532038
Log P
-2.853202
Molar Refractivity
36.0074
Polarizability
14.534815
Polar Surface Area
97.99
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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