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Home > Nitro Compounds > 851116-04-6
851116-04-6 | 4-(1H-1,2,3-benzotriazol-1-yl)-3-nitrobenzoic acid
CAS No: 851116-04-6 Catalog No: AG019O9W MDL No:MFCD06655747
Product Description
Catalog Number:
AG019O9W
Chemical Name:
4-(1H-1,2,3-benzotriazol-1-yl)-3-nitrobenzoic acid
CAS Number:
851116-04-6
Molecular Formula:
C13H8N4O4
Molecular Weight:
284.2270
MDL Number:
MFCD06655747
IUPAC Name:
4-(benzotriazol-1-yl)-3-nitrobenzoic acid
InChI:
InChI=1S/C13H8N4O4/c18-13(19)8-5-6-11(12(7-8)17(20)21)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,18,19)
InChI Key:
BXPXHOJLXPWUNU-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1n1nnc2c1cccc2)C(=O)O
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.055g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.231g/mol
Monoisotopic Mass:
284.055g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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