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625-75-2 molecular structure
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2-nitroacetic acid

ChemBase ID: 128615
Molecular Formular: C2H3NO4
Molecular Mass: 105.04952
Monoisotopic Mass: 105.00620758
SMILES and InChIs

SMILES:
C(C(=O)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)CC(=O)O
InChI:
InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)
InChIKey:
RGHXWDVNBYKJQH-UHFFFAOYSA-N

Cite this record

CBID:128615 http://www.chembase.cn/molecule-128615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitroacetic acid
IUPAC Traditional name
nitroacetic acid
Synonyms
Nitro acetate
Nitroacetic acid
CAS Number
625-75-2
PubChem SID
162222922
PubChem CID
43581
CHEMBL
571463
Chemspider ID
39723
Wikipedia Title
Nitroacetic_acid

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5962193  H Acceptors
H Donor LogD (pH = 5.5) -3.3144484 
LogD (pH = 7.4) -4.046134  Log P -0.50248206 
Molar Refractivity 18.6722 cm3 Polarizability 7.245341 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
pKa
1.68 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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