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475-75-2 molecular structure
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3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

ChemBase ID: 304080
Molecular Formular: C17H9NO3
Molecular Mass: 275.25826
Monoisotopic Mass: 275.05824315
SMILES and InChIs

SMILES:
c12c(c3c4c(c1)ccnc4C(=O)c1c3cccc1)OCO2
Canonical SMILES:
O=C1c2ccccc2c2c3c1nccc3cc1c2OCO1
InChI:
InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
InChIKey:
MUMCCPUVOAUBAN-UHFFFAOYSA-N

Cite this record

CBID:304080 http://www.chembase.cn/molecule-304080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
IUPAC Traditional name
3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
Synonyms
Liriodenine
CAS Number
475-75-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00142
Data Source Data ID Price
BioBioPha
BBP00142 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.883541  LogD (pH = 7.4) 2.8874168 
Log P 2.8874664  Molar Refractivity 75.3999 cm3
Polarizability 31.728996 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
96.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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