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
Main
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
References
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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