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831-51-6 molecular structure
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3-amino-2-hydroxy-5-nitrobenzoic acid

ChemBase ID: 125364
Molecular Formular: C7H6N2O5
Molecular Mass: 198.13294
Monoisotopic Mass: 198.0276713
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cc(C(=O)O)c(O)c(N)c1
Canonical SMILES:
[O-][N+](=O)c1cc(N)c(c(c1)C(=O)O)O
InChI:
InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)
InChIKey:
JFTUSFFYSRNFBA-UHFFFAOYSA-N

Cite this record

CBID:125364 http://www.chembase.cn/molecule-125364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-hydroxy-5-nitrobenzoic acid
IUPAC Traditional name
3-amino-5-nitrosalicylic acid
Synonyms
3-Amino-5-nitrosalicylic acid
CAS Number
831-51-6
PubChem SID
162219714
PubChem CID
5095842
Chemspider ID
4271595
Wikipedia Title
3-Amino-5-nitrosalicylic_acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1036105  H Acceptors
H Donor LogD (pH = 5.5) -1.3103712 
LogD (pH = 7.4) -2.3774095  Log P 0.91898066 
Molar Refractivity 47.3202 cm3 Polarizability 16.528608 Å3
Polar Surface Area 129.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Density
1.730 ± 0.06 g/cm3 expand Show data source

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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