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162214452 molecular structure
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2H,5H,6H,7H,8H,9H-[1,3]dioxolo[4,5-b]carbazol-6-one

ChemBase ID: 120099
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
c12[nH]c3c(c1CCCC2=O)cc1c(c3)OCO1
Canonical SMILES:
O=C1CCCc2c1[nH]c1c2cc2c(c1)OCO2
InChI:
InChI=1S/C13H11NO3/c15-10-3-1-2-7-8-4-11-12(17-6-16-11)5-9(8)14-13(7)10/h4-5,14H,1-3,6H2
InChIKey:
CEDWRANDXVVHNE-UHFFFAOYSA-N

Cite this record

CBID:120099 http://www.chembase.cn/molecule-120099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,5H,6H,7H,8H,9H-[1,3]dioxolo[4,5-b]carbazol-6-one
IUPAC Traditional name
2H,5H,7H,8H,9H-[1,3]dioxolo[4,5-b]carbazol-6-one
Synonyms
8,9-dihydro-5H-[1,3]dioxolo[4,5-b]carbazol-6(7H)-one
PubChem SID
162214452
PubChem CID
51048780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 51048780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.547275  H Acceptors
H Donor LogD (pH = 5.5) 1.9231212 
LogD (pH = 7.4) 1.9231186  Log P 1.9231212 
Molar Refractivity 61.0576 cm3 Polarizability 24.6847 Å3
Polar Surface Area 51.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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