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147085-15-2 | 1,2,5-Oxadiazol-3-amine, 4,4'-(1,4,2,5-dioxadiazine-3,6-diyl)bis-
CAS No: 147085-15-2 Catalog No: AG001ELH MDL No:
Product Description
Catalog Number:
AG001ELH
Chemical Name:
1,2,5-Oxadiazol-3-amine, 4,4'-(1,4,2,5-dioxadiazine-3,6-diyl)bis-
CAS Number:
147085-15-2
Molecular Formula:
C6H4N8O4
Molecular Weight:
252.1472
IUPAC Name:
4-[6-(4-amino-1,2,5-oxadiazol-3-yl)-1,4,2,5-dioxadiazin-3-yl]-1,2,5-oxadiazol-3-amine
InChI:
InChI=1S/C6H4N8O4/c7-3-1(9-17-11-3)5-13-16-6(14-15-5)2-4(8)12-18-10-2/h(H2,7,11)(H2,8,12)
InChI Key:
KDKCQOGAMSFYGS-UHFFFAOYSA-N
SMILES:
Nc1nonc1C1=NOC(=NO1)c1nonc1N
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.036g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
252.15g/mol
Monoisotopic Mass:
252.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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