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252248-89-8 molecular structure
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(2E)-3-phenyl-1-(1H-pyrrol-1-yl)prop-2-en-1-one

ChemBase ID: 306129
Molecular Formular: C13H11NO
Molecular Mass: 197.23254
Monoisotopic Mass: 197.08406398
SMILES and InChIs

SMILES:
c1cccc(c1)/C=C/C(=O)n1cccc1
Canonical SMILES:
O=C(n1cccc1)/C=C/c1ccccc1
InChI:
InChI=1S/C13H11NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-11H/b9-8+
InChIKey:
HDEBNIVZHWCOPZ-CMDGGOBGSA-N

Cite this record

CBID:306129 http://www.chembase.cn/molecule-306129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-phenyl-1-(1H-pyrrol-1-yl)prop-2-en-1-one
IUPAC Traditional name
(2E)-3-phenyl-1-(pyrrol-1-yl)prop-2-en-1-one
Synonyms
1-Cinnamoylpyrrole
CAS Number
252248-89-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02863
Data Source Data ID Price
BioBioPha
BBP02863 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7323709  LogD (pH = 7.4) 2.732371 
Log P 2.732371  Molar Refractivity 60.5033 cm3
Polarizability 23.0572 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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