Structure Database (LMSD)

Common Name
Thujone
Systematic Name
Synonyms
LM ID
LMPR0102120019
Status
Active
Exact Mass
Calculate m/z
152.120115
Formula




Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
USMNOWBWPHYOEA-MRTMQBJTSA-N
InChi (Click to copy)
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
SMILES (Click to copy)
[C@]12(C(C)C)CC([C@H](C)[C@@]1([H])C2)=O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 162.99
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.26
Molar Refractivity 44.17

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Created at
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Updated at
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