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530-53-0 molecular structure
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1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

ChemBase ID: 180994
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
n12c(=O)c3c(nc1CCC2)cccc3
Canonical SMILES:
O=c1c2ccccc2nc2n1CCC2
InChI:
InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
InChIKey:
VARHXCYGZKSOOO-UHFFFAOYSA-N

Cite this record

CBID:180994 http://www.chembase.cn/molecule-180994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
IUPAC Traditional name
deoxyvasicinone
Synonyms
Deoxyvasicinone
CAS Number
530-53-0
PubChem SID
164236904
PubChem CID
68261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2167219  LogD (pH = 7.4) 1.2240256 
Log P 1.2241195  Molar Refractivity 55.1819 cm3
Polarizability 19.775152 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
99.0 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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