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70097-13-1 molecular structure
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2-(4-nitrophenyl)quinoline-4-carboxylic acid

ChemBase ID: 311470
Molecular Formular: C16H10N2O4
Molecular Mass: 294.2616
Monoisotopic Mass: 294.06405681
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(c2nc3c(c(c2)C(=O)O)cccc3)cc1)[O-]
Canonical SMILES:
OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C16H10N2O4/c19-16(20)13-9-15(17-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)18(21)22/h1-9H,(H,19,20)
InChIKey:
PLSLMNLMCJRXHN-UHFFFAOYSA-N

Cite this record

CBID:311470 http://www.chembase.cn/molecule-311470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenyl)quinoline-4-carboxylic acid
IUPAC Traditional name
2-(4-nitrophenyl)quinoline-4-carboxylic acid
Synonyms
2-(4-nitrophenyl)quinoline-4-carboxylic acid
CAS Number
70097-13-1
MDL Number
MFCD01798330

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) 1.8286878  LogD (pH = 7.4) 0.40534315 
Log P 3.7615433  Molar Refractivity 78.3202 cm3
Polarizability 32.07975 Å3 Polar Surface Area 93.33 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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