Structure Database (LMSD)

Common Name
(4E)-S-Antazirine
Systematic Name
methyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylate
Synonyms
LM ID
LMSP01080044
Formula
C17H25NO2Br2
Exact Mass
Calculate m/z
433.025201
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dysidea fragilis (#1336851)
Demospongiae (#6042)
New azacyclopropene derivatives from Dysidea fragilis collected in Pohnpei.,
J Nat Prod, 1995
Pubmed ID: 7494151

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

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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Created at
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Updated at
12th Dec 2023