Molecule

ID:1650

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄O₃
Molecular Mass
134.17356
Exact Mass
134.09429431
Charge
0
InChI
InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKey
OMXLSJPESIOAGG-NTSWFWBYSA-N
Canonic Smiles
OCC(C[C@@H](O)C)(O)C
Isomeric Smiles
C[C@H](O)CC(C)(O)CO
Calculated Properties
JChem
Acid pKa
13.977442
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.0819026
LogD (pH = 7.4)
-1.0819027
Log P
-1.0819026
Molar Refractivity
34.4385
Polarizability
13.6826
Polar Surface Area
60.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.94
LOG S
0.52
Solubility (Water)
4.40e+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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