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448905-82-6 molecular structure
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3-(4-methoxyphenyl)-1-(1H-pyrrol-1-yl)propan-1-one

ChemBase ID: 306128
Molecular Formular: C14H15NO2
Molecular Mass: 229.2744
Monoisotopic Mass: 229.11027873
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCC(=O)n1cccc1)OC
Canonical SMILES:
COc1ccc(cc1)CCC(=O)n1cccc1
InChI:
InChI=1S/C14H15NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-5,7-8,10-11H,6,9H2,1H3
InChIKey:
DLHIPWLSQXISAB-UHFFFAOYSA-N

Cite this record

CBID:306128 http://www.chembase.cn/molecule-306128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)-1-(1H-pyrrol-1-yl)propan-1-one
IUPAC Traditional name
3-(4-methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one
Synonyms
3-(4-Methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one
CAS Number
448905-82-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02862
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4941761  LogD (pH = 7.4) 2.4941761 
Log P 2.4941761  Molar Refractivity 65.8732 cm3
Polarizability 25.718287 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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