Molecule

ID:128398

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₄
Molecular Mass
148.15708
Exact Mass
148.07355886
Charge
0
InChI
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1
InChIKey
KJTLQQUUPVSXIM-ZCFIWIBFSA-N
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
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.38
Polar Surface Area
77.76
Polarizability
14.65
Molar Refractivity
34.51
LOG S
0.57
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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