Structure Database (LMSD)
Common Name
Digitoxic acid
Systematic Name
3,4,5-trihydroxy-hexanoic acid
Synonyms
3D model of Digitoxic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GANHVRLFUFUPED-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O5/c1-3(7)6(11)4(8)2-5(9)10/h3-4,6-8,11H,2H2,1H3,(H,9,10)
SMILES (Click to copy)
C(O)(C)C(O)C(O)CC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
153.67
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
-0.58
Molar Refractivity
37.48
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Created at
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Updated at
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