Molecule

ID:3189

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁O₄-
Molecular Mass
147.14914
Exact Mass
147.06573383
Charge
-1
InChI
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1
InChIKey
KJTLQQUUPVSXIM-ZCFIWIBFSA-M
Canonic Smiles
OCC[C@](CC(=O)[O-])(O)C
Isomeric Smiles
CC(O)(CCO)CC(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.99
LogD (pH = 5.5)
-2.24
Log P
-1.09
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.38
Polar Surface Area
80.59
Polarizability
14.23
Molar Refractivity
45.35
LOG S
0.57
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation