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112448-69-8 molecular structure
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3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one

ChemBase ID: 306127
Molecular Formular: C13H13NO
Molecular Mass: 199.24842
Monoisotopic Mass: 199.09971404
SMILES and InChIs

SMILES:
C(=O)(CCc1ccccc1)n1cccc1
Canonical SMILES:
O=C(n1cccc1)CCc1ccccc1
InChI:
InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2
InChIKey:
NALOIBRUQZVZKV-UHFFFAOYSA-N

Cite this record

CBID:306127 http://www.chembase.cn/molecule-306127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one
IUPAC Traditional name
3-phenyl-1-(pyrrol-1-yl)propan-1-one
Synonyms
3-Phenyl-1-(pyrrol-1-yl)propan-1-one
CAS Number
112448-69-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02861
Data Source Data ID Price
BioBioPha
BBP02861 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6518476  LogD (pH = 7.4) 2.6518476 
Log P 2.6518476  Molar Refractivity 59.41 cm3
Polarizability 23.217764 Å3 Polar Surface Area 22.0 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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