Molecule

ID:3214

General Information
Structure
Molecular Formula
C₈H₁₄O₈
Molecular Mass
238.19196
Exact Mass
238.06886741
Charge
0
InChI
InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4+,5+,6-,8+/m0/s1
InChIKey
NNLZBVFSCVTSLA-JDSYOCTRSA-N
Canonic Smiles
OC[C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1O)O)C(=O)O)O
Isomeric Smiles
OC[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8901343
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.207151
LogD (pH = 7.4)
-6.131921
Log P
-2.6455674
Molar Refractivity
46.7176
Polarizability
19.50619
Polar Surface Area
147.68
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.81
LOG S
0.41
Solubility (Water)
6.12e+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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