Molecule

ID:87865

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?/m0/s1
InChIKey
BJBURJZEESAQPG-AMVSKUEXSA-N
Canonic Smiles
C[C@H]1C[C@@H](O)[C@@H](C(O1)O)O
Isomeric Smiles
O1[C@H](C[C@H]([C@@H](C1O)O)O)C
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
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation