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4-[4-(benzenesulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 470438
Molecular Formular: C19H14N2O2S
Molecular Mass: 334.39166
Monoisotopic Mass: 334.0775987
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(c2c3c([nH]cc3)ncc2)cc1)c1ccccc1
Canonical SMILES:
O=S(=O)(c1ccccc1)c1ccc(cc1)c1ccnc2c1cc[nH]2
InChI:
InChI=1S/C19H14N2O2S/c22-24(23,15-4-2-1-3-5-15)16-8-6-14(7-9-16)17-10-12-20-19-18(17)11-13-21-19/h1-13H,(H,20,21)
InChIKey:
PUURDHMSTXBEGK-UHFFFAOYSA-N

Cite this record

CBID:470438 http://www.chembase.cn/molecule-470438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(benzenesulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
4-[4-(benzenesulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
Synonyms
4-[4-(phenylsulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.202697  H Acceptors
H Donor LogD (pH = 5.5) 3.7971575 
LogD (pH = 7.4) 3.823509  Log P 3.8238575 
Molar Refractivity 93.6086 cm3 Polarizability 39.04059 Å3
Polar Surface Area 62.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.76  LOG S -4.85 
Polar Surface Area 62.82 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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