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277-10-1 molecular structure
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cubane

ChemBase ID: 126753
Molecular Formular: C8H8
Molecular Mass: 104.14912
Monoisotopic Mass: 104.06260026
SMILES and InChIs

SMILES:
C12C3C4C1C1C2C3C41
Canonical SMILES:
C12C3C4C2C2C1C3C42
InChI:
InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H
InChIKey:
TXWRERCHRDBNLG-UHFFFAOYSA-N

Cite this record

CBID:126753 http://www.chembase.cn/molecule-126753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cubane
IUPAC Traditional name
cubane
Synonyms
Cubane
Pentacyclo[4.2.0.02,5.03,8.04,7]octane
CAS Number
277-10-1
PubChem SID
162221081
PubChem CID
136090
CHEBI ID
33014
Chemspider ID
119867
Wikipedia Title
Cubane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.44124916  LogD (pH = 7.4) 0.44124916 
Log P 0.44124916  Molar Refractivity 29.18 cm3
Polarizability 11.820178 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
131 °C expand Show data source
Density
1.29 g/cm3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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