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5690-46-0 molecular structure
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3-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

ChemBase ID: 79979
Molecular Formular: C12H8N2O2
Molecular Mass: 212.20412
Monoisotopic Mass: 212.05857751
SMILES and InChIs

SMILES:
n1(c(=O)c2c3c(cccc3ccc2)c1=O)N
Canonical SMILES:
Nn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI:
InChI=1S/C12H8N2O2/c13-14-11(15)8-5-1-3-7-4-2-6-9(10(7)8)12(14)16/h1-6H,13H2
InChIKey:
HXJBFRDWVHNPAS-UHFFFAOYSA-N

Cite this record

CBID:79979 http://www.chembase.cn/molecule-79979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
IUPAC Traditional name
3-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
Synonyms
2-Amino-2,3-dihydro-1H-benzo[de]isoquinoline-1,3-dione
CAS Number
5690-46-0
MDL Number
MFCD00218903
PubChem SID
162044742
PubChem CID
255057

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 255057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.386338  LogD (pH = 7.4) 1.386423 
Log P 1.3864241  Molar Refractivity 60.2491 cm3
Polarizability 23.057463 Å3 Polar Surface Area 63.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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