Molecule

ID:92721

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₄
Molecular Mass
148.15708
Exact Mass
148.07355886
Charge
0
InChI
InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
InChIKey
JVYDLYGCSIHCMR-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)(CO)CO
Isomeric Smiles
O=C(O)C(CC)(CO)CO
Calculated Properties
JChem
Acid pKa
4.2630367
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8000017
LogD (pH = 7.4)
-3.530375
Log P
-0.5407829
Molar Refractivity
34.4965
Polarizability
13.665351
Polar Surface Area
77.76
Rotatable Bonds
4
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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