Structure Database (LMSD)
Common Name
Demethylbatatasin IV
Systematic Name
Synonyms
3D model of Demethylbatatasin IV
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)
QNLYZTMYRVYPMN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2
SMILES (Click to copy)
C1=C(O)C=C(CCC2=C(O)C=CC=C2)C=C1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
2
Aromatic Rings
2
Rotatable Bonds
3
Van der Waals Molecular Volume
214.77
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
2.59
Molar Refractivity
65.29
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Created at
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Updated at
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