CAS 1539-06-6 | 4-Acetamido-3-nitrobenzoic acid | CAS Number 1539-06-6

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1539-06-6 | 4-Acetamido-3-nitrobenzoic acid

CAS No: 1539-06-6 Catalog No: AG003KM3 MDL No:MFCD00014703

Product Description

Catalog Number:

AG003KM3

Chemical Name:

4-Acetamido-3-nitrobenzoic acid

CAS Number:

1539-06-6

Molecular Formula:

C9H8N2O5

Molecular Weight:

224.1702

MDL Number:

MFCD00014703

IUPAC Name:

4-acetamido-3-nitrobenzoic acid

InChI:

InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

InChI Key:

BRQIMWBIZLRLSV-UHFFFAOYSA-N

SMILES:

CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)O

EC Number:

216-265-2

UNII:

9W2250FZKC

NSC Number:

190738

Properties

Complexity:

312

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

224.043g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

224.172g/mol

Monoisotopic Mass:

224.043g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

112A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

Literature

Title	Journal
Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design.	Journal of medicinal chemistry 19971205
Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction.	Journal of medicinal chemistry 19950818