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5588-52-3 molecular structure
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(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

ChemBase ID: 306463
Molecular Formular: C13H15NO2
Molecular Mass: 217.2637
Monoisotopic Mass: 217.11027873
SMILES and InChIs

SMILES:
[C@@]123C(=CC(=O)O3)C=C[C@@H](N3[C@@H]1CCCC3)C2
Canonical SMILES:
O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1
InChI:
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1
InChIKey:
SWZMSZQQJRKFBP-WZRBSPASSA-N

Cite this record

CBID:306463 http://www.chembase.cn/molecule-306463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
IUPAC Traditional name
(-)-securinine
Synonyms
rac-(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0~1,11~.0~2,7~]pentadeca-9,11-dien-13-one
CAS Number
5588-52-3
MDL Number
MFCD03225476

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9773666  LogD (pH = 7.4) -0.68543625 
Log P 1.4055138  Molar Refractivity 61.3191 cm3
Polarizability 23.567463 Å3 Polar Surface Area 29.54 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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