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3062-57-5 molecular structure
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1,6-dinitro-9H-carbazole

ChemBase ID: 798710
Molecular Formular: C12H7N3O4
Molecular Mass: 257.20168
Monoisotopic Mass: 257.04365572
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[nH]c1c(cccc21)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-]
InChI:
InChI=1S/C12H7N3O4/c16-14(17)7-4-5-10-9(6-7)8-2-1-3-11(15(18)19)12(8)13-10/h1-6,13H
InChIKey:
MEFATMTVUAOEJH-UHFFFAOYSA-N

Cite this record

CBID:798710 http://www.chembase.cn/molecule-798710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-dinitro-9H-carbazole
IUPAC Traditional name
1,6-dinitro-9H-carbazole
Synonyms
1,6-dinitrocarbazole
CAS Number
3062-57-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.502142  H Acceptors
H Donor LogD (pH = 5.5) 2.970854 
LogD (pH = 7.4) 2.970851  Log P 2.970854 
Molar Refractivity 66.1132 cm3 Polarizability 26.757448 Å3
Polar Surface Area 102.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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