Molecule

ID:3978

General Information
Structure
MolImage
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-CECBSOHTSA-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
LogD (pH = 7.4)
-4.95
LogD (pH = 5.5)
-4.05
Log P
-1.46
Rotatable Bonds
1
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
2.86
Polar Surface Area
125.68
Polarizability
22.20
Molar Refractivity
49.45
LOG S
-1.05
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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