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89403-88-3 | 1,2,3-Benzotriazin-4(1H)-one, 7-chloro-, 2-oxide
CAS No: 89403-88-3 Catalog No: AG004NDU MDL No:
Product Description
Catalog Number:
AG004NDU
Chemical Name:
1,2,3-Benzotriazin-4(1H)-one, 7-chloro-, 2-oxide
CAS Number:
89403-88-3
Molecular Formula:
C7H4ClN3O2
Molecular Weight:
197.5786
IUPAC Name:
7-chloro-2-oxido-3H-1,2,3-benzotriazin-2-ium-4-one
InChI:
InChI=1S/C7H4ClN3O2/c8-4-1-2-5-6(3-4)9-11(13)10-7(5)12/h1-3H,(H,9,10,12)
InChI Key:
DUIHVXUNMQPKIV-UHFFFAOYSA-N
SMILES:
[O-][n+]1nc(=O)c2c([nH]1)cc(cc2)Cl
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.999g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.578g/mol
Monoisotopic Mass:
196.999g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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