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5055-20-9 molecular structure
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2-[(2-hydroxyethyl)[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethan-1-ol

ChemBase ID: 128598
Molecular Formular: C16H16N4O5
Molecular Mass: 344.32204
Monoisotopic Mass: 344.11206963
SMILES and InChIs

SMILES:
O=[N+]([O-])c1oc(c2nc(N(CCO)CCO)c3c(n2)cccc3)cc1
Canonical SMILES:
OCCN(c1nc(nc2c1cccc2)c1ccc(o1)[N+](=O)[O-])CCO
InChI:
InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2
InChIKey:
AUEOHSUMWXAPBX-UHFFFAOYSA-N

Cite this record

CBID:128598 http://www.chembase.cn/molecule-128598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-hydroxyethyl)[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethan-1-ol
IUPAC Traditional name
nifurquinazole
Synonyms
Nifurquinazol
CAS Number
5055-20-9
PubChem SID
162222905
PubChem CID
21139
Chemspider ID
19878
KEGG ID
D05164
Unique Ingredient Identifier
44E5RRL600
Wikipedia Title
Nifurquinazol

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.275394  H Acceptors
H Donor LogD (pH = 5.5) 2.2166717 
LogD (pH = 7.4) 2.2173908  Log P 2.2173998 
Molar Refractivity 100.5072 cm3 Polarizability 34.85457 Å3
Polar Surface Area 128.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Uncontrolled expand Show data source

DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

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