Molecule

ID:2892

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄O₅
Molecular Mass
178.18306
Exact Mass
178.08412355
Charge
0
InChI
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7-/m0/s1
InChIKey
OHWCAVRRXKJCRB-ZYNSJIGGSA-N
Canonic Smiles
CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.225223
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2425028
LogD (pH = 7.4)
-1.2425092
Log P
-1.2425027
Molar Refractivity
39.1309
Polarizability
16.30861
Polar Surface Area
79.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.65
LOG S
0.66
Solubility (Water)
8.12e+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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