Molecule

ID:3422

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₄O₅
Molecular Mass
248.31596
Exact Mass
248.16237387
Charge
0
InChI
InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey
TXGXIVBQPNUSRY-DDHJBXDOSA-N
Canonic Smiles
CCCCCCO[C@@H]1O[C@H](CO)[C@@H](C[C@H]1O)O
Isomeric Smiles
[C@@H]1([C@@H](C[C@H]([C@@H](CO)O1)O)O)OCCCCCC
Calculated Properties
JChem
Acid pKa
13.23192
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.6139183
LogD (pH = 7.4)
0.61391765
Log P
0.6139183
Molar Refractivity
62.6531
Polarizability
25.411978
Polar Surface Area
79.15
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.4
LOG S
-0.8
Solubility (Water)
3.90e+01 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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