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330633-83-5 molecular structure
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1-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazine

ChemBase ID: 311198
Molecular Formular: C14H20N4O2
Molecular Mass: 276.3342
Monoisotopic Mass: 276.1586259
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(cc(N2CCNCC2)cc1)N1CCCC1
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1N1CCCC1)N1CCNCC1
InChI:
InChI=1S/C14H20N4O2/c19-18(20)13-4-3-12(16-9-5-15-6-10-16)11-14(13)17-7-1-2-8-17/h3-4,11,15H,1-2,5-10H2
InChIKey:
HAVYTZCTAHRQNI-UHFFFAOYSA-N

Cite this record

CBID:311198 http://www.chembase.cn/molecule-311198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazine
IUPAC Traditional name
1-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazine
Synonyms
1-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CAS Number
330633-83-5
MDL Number
MFCD01173875

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9829999  LogD (pH = 7.4) 0.56167394 
Log P 1.9991869  Molar Refractivity 79.5321 cm3
Polarizability 29.27773 Å3 Polar Surface Area 61.65 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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