Molecule

ID:3331

General Information
Structure
Molecular Formula
C₆H₁₂O₄
Molecular Mass
148.15708
Exact Mass
148.07355886
Charge
0
InChI
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m1/s1
InChIKey
PDGXJDXVGMHUIR-XINAWCOVSA-N
Canonic Smiles
CCC([C@@H](C(=O)O)O)(O)C
Isomeric Smiles
CCC(C)(O)[C@H](O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9305625
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8753165
LogD (pH = 7.4)
-3.4965997
Log P
-0.2990654
Molar Refractivity
33.9645
Polarizability
13.665351
Polar Surface Area
77.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.44
LOG S
0.52
Solubility (Water)
4.86e+02 g/l
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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