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845714-00-3 molecular structure
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2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

ChemBase ID: 312760
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
c1nccc(c1)c1[nH]c2c(c1)C(=O)NCC2
Canonical SMILES:
O=C1NCCc2c1cc([nH]2)c1ccncc1
InChI:
InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
InChIKey:
DKXHSOUZPMHNIZ-UHFFFAOYSA-N

Cite this record

CBID:312760 http://www.chembase.cn/molecule-312760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
IUPAC Traditional name
2-(pyridin-4-yl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
Synonyms
PHA-767491
CAS Number
845714-00-3

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2742 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.970495  H Acceptors
H Donor LogD (pH = 5.5) 0.07001411 
LogD (pH = 7.4) 0.20604421  Log P 0.2081885 
Molar Refractivity 60.9462 cm3 Polarizability 23.865978 Å3
Polar Surface Area 57.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
CDK expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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