Molecule

ID:4162

General Information
Structure
Molecular Formula
C₉H₁₄O₈
Molecular Mass
250.20266
Exact Mass
250.06886741
Charge
0
InChI
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
InChIKey
QVVFNJUJKXWFAU-BDIBXJNUSA-N
Canonic Smiles
O[C@@H]1O[C@@H]2CO[C@](O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)O
Isomeric Smiles
C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.860118
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.0497117
LogD (pH = 7.4)
-4.9505863
Log P
-1.4615086
Molar Refractivity
49.451
Polarizability
20.740917
Polar Surface Area
125.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.06
LOG S
0.28
Solubility (Water)
4.76e+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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