Molecule

ID:1697

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁O₄-
Molecular Mass
147.14914
Exact Mass
147.06573383
Charge
-1
InChI
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
InChIKey
OTOIIPJYVQJATP-BYPYZUCNSA-M
Canonic Smiles
OCC([C@H](C(=O)[O-])O)(C)C
Isomeric Smiles
CC(C)(CO)[C@@H](O)C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.67
LogD (pH = 5.5)
-2.03
Log P
-0.49
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.96
Polar Surface Area
80.59
Polarizability
14.00
Molar Refractivity
44.85
LOG S
0.24
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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