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164238390 molecular structure
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(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-yl)prop-2-en-1-one

ChemBase ID: 182480
Molecular Formular: C15H11NO3
Molecular Mass: 253.25274
Monoisotopic Mass: 253.07389322
SMILES and InChIs

SMILES:
C(=C\c1cc2c(OCO2)cc1)/C(=O)c1cnccc1
Canonical SMILES:
O=C(c1cccnc1)/C=C/c1ccc2c(c1)OCO2
InChI:
InChI=1S/C15H11NO3/c17-13(12-2-1-7-16-9-12)5-3-11-4-6-14-15(8-11)19-10-18-14/h1-9H,10H2/b5-3+
InChIKey:
SWCPAKKAUGIZQP-HWKANZROSA-N

Cite this record

CBID:182480 http://www.chembase.cn/molecule-182480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-yl)prop-2-en-1-one
IUPAC Traditional name
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-yl)prop-2-en-1-one
PubChem SID
164238390
PubChem CID
5717399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5717399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.347982  H Acceptors
H Donor LogD (pH = 5.5) 2.2887444 
LogD (pH = 7.4) 2.2957954  Log P 2.2958863 
Molar Refractivity 70.487 cm3 Polarizability 26.894758 Å3
Polar Surface Area 48.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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