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116465-92-0 molecular structure
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3-amino-2-nitrobenzoic acid

ChemBase ID: 288146
Molecular Formular: C7H6N2O4
Molecular Mass: 182.13354
Monoisotopic Mass: 182.03275668
SMILES and InChIs

SMILES:
Nc1cccc(C(=O)O)c1[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c(N)cccc1C(=O)O
InChI:
InChI=1S/C7H6N2O4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey:
FGMRHNYMZYMARX-UHFFFAOYSA-N

Cite this record

CBID:288146 http://www.chembase.cn/molecule-288146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-nitrobenzoic acid
IUPAC Traditional name
3-amino-2-nitrobenzoic acid
Synonyms
2-Nitro-3-aminobenzoic acid
CAS Number
116465-92-0
MDL Number
MFCD00033889
PubChem SID
180673677
PubChem CID
3603687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD168129 Please log in.
Data Source Data ID
PubChem 3603687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3637962  H Acceptors
H Donor LogD (pH = 5.5) -1.5971764 
LogD (pH = 7.4) -2.1242688  Log P 1.391887 
Molar Refractivity 44.3351 cm3 Polarizability 15.834245 Å3
Polar Surface Area 106.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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