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4-({5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)benzene-1-sulfonamide

ChemBase ID: 410312
Molecular Formular: C14H13N3O3S
Molecular Mass: 303.33632
Monoisotopic Mass: 303.06776229
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1)nccc2)Cc1ccc(S(=O)(=O)N)cc1
Canonical SMILES:
O=C1N(Cc2ccc(cc2)S(=O)(=O)N)Cc2c1cccn2
InChI:
InChI=1S/C14H13N3O3S/c15-21(19,20)11-5-3-10(4-6-11)8-17-9-13-12(14(17)18)2-1-7-16-13/h1-7H,8-9H2,(H2,15,19,20)
InChIKey:
ZAPMPHZFIDPCKX-UHFFFAOYSA-N

Cite this record

CBID:410312 http://www.chembase.cn/molecule-410312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)benzene-1-sulfonamide
IUPAC Traditional name
4-({5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)benzenesulfonamide
Synonyms
4-[(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.217082  H Acceptors
H Donor LogD (pH = 5.5) 0.21617611 
LogD (pH = 7.4) 0.2161757  Log P 0.21676889 
Molar Refractivity 77.5758 cm3 Polarizability 30.12363 Å3
Polar Surface Area 93.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.25  LOG S -2.51 
Polar Surface Area 93.36 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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