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89404-04-6 | Pyrido[2,3-d]-1,2,3-triazin-4(1H)-one, 2-oxide
CAS No: 89404-04-6 Catalog No: AG003VY8 MDL No:
Product Description
Catalog Number:
AG003VY8
Chemical Name:
Pyrido[2,3-d]-1,2,3-triazin-4(1H)-one, 2-oxide
CAS Number:
89404-04-6
Molecular Formula:
C6H4N4O2
Molecular Weight:
164.1216
IUPAC Name:
2-oxido-3H-pyrido[2,3-d]triazin-2-ium-4-one
InChI:
InChI=1S/C6H4N4O2/c11-6-4-2-1-3-7-5(4)8-10(12)9-6/h1-3H,(H,7,8,9,11)
InChI Key:
KOTMPDXLFWQRHE-UHFFFAOYSA-N
SMILES:
[O-][n+]1nc(=O)c2c([nH]1)nccc2
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.033g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.124g/mol
Monoisotopic Mass:
164.033g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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