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28691-51-2 | 1,2-Benzisoxazole-3-carboxylic acid, 5-nitro-
CAS No: 28691-51-2 Catalog No: AG002W43 MDL No:MFCD22495154
Product Description
Catalog Number:
AG002W43
Chemical Name:
1,2-Benzisoxazole-3-carboxylic acid, 5-nitro-
CAS Number:
28691-51-2
Molecular Formula:
C8H4N2O5
Molecular Weight:
208.1278
MDL Number:
MFCD22495154
IUPAC Name:
5-nitro-1,2-benzoxazole-3-carboxylic acid
InChI:
InChI=1S/C8H4N2O5/c11-8(12)7-5-3-4(10(13)14)1-2-6(5)15-9-7/h1-3H,(H,11,12)
InChI Key:
QUPFSFMHDFHTFT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)c(no2)C(=O)O
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.012g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.129g/mol
Monoisotopic Mass:
208.012g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole. | Journal of computational chemistry 20030115 |
| Probing ligand recognition in the decarboxylase antibody 21D8: implications for the catalytic mechanism. | Biochemistry 20020122 |
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