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127687-66-5 | 1H-Isoxazolo[4,3-e]benzotriazole (9CI)
CAS No: 127687-66-5 Catalog No: AG000XB0 MDL No:
Product Description
Catalog Number:
AG000XB0
Chemical Name:
1H-Isoxazolo[4,3-e]benzotriazole (9CI)
CAS Number:
127687-66-5
Molecular Formula:
C7H4N4O
Molecular Weight:
160.1329
IUPAC Name:
2H-[1,2]oxazolo[4,3-e]benzotriazole
InChI:
InChI=1S/C7H4N4O/c1-2-6-7(9-11-8-6)4-3-12-10-5(1)4/h1-3H,(H,8,9,11)
InChI Key:
VQGNRAFAWDHDFX-UHFFFAOYSA-N
SMILES:
n1nc2c([nH]1)c1conc1cc2
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.039g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
160.136g/mol
Monoisotopic Mass:
160.039g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
67.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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