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MFCD00831764 molecular structure
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3-[4-(morpholin-4-yl)-3-nitrophenyl]prop-2-enoic acid

ChemBase ID: 73412
Molecular Formular: C13H14N2O5
Molecular Mass: 278.26066
Monoisotopic Mass: 278.09027156
SMILES and InChIs

SMILES:
O1CCN(c2ccc(cc2[N+](=O)[O-])/C=C/C(=O)O)CC1
Canonical SMILES:
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
InChI:
InChI=1S/C13H14N2O5/c16-13(17)4-2-10-1-3-11(12(9-10)15(18)19)14-5-7-20-8-6-14/h1-4,9H,5-8H2,(H,16,17)
InChIKey:
JPHPRPXBTGGJEW-UHFFFAOYSA-N

Cite this record

CBID:73412 http://www.chembase.cn/molecule-73412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(morpholin-4-yl)-3-nitrophenyl]prop-2-enoic acid
IUPAC Traditional name
3-[4-(morpholin-4-yl)-3-nitrophenyl]prop-2-enoic acid
Synonyms
3-(4-Morpholin-4-yl-3-nitrophenyl)acrylic acid
MDL Number
MFCD00831764
PubChem SID
162038332
PubChem CID
5702884

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5702884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.588482  H Acceptors
H Donor LogD (pH = 5.5) 0.059145626 
LogD (pH = 7.4) -1.3814108  Log P 1.9656138 
Molar Refractivity 73.8877 cm3 Polarizability 26.626875 Å3
Polar Surface Area 95.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
185-187°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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