Structure Database (LMSD)

Common Name
S-Antazirine
Systematic Name
methyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylate
Synonyms
LM ID
LMSP01080044
Status
Active
Exact Mass
Calculate m/z
433.025201
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)
KUIICVNFNJTIGS-TYZQSYOASA-N
InChi (Click to copy)
InChI=1S/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3/b12-10+/t16-/m0/s1
SMILES (Click to copy)
Br/C(/Br)=C/CCCCCCCCC/C=C/C1[C@@]([H])(C(OC)=O)N=1

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 346.88
Topological Polar Surface Area 38.66
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.97
Molar Refractivity 100.38

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Updated at
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