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Basic Information
CAS No.: 112726-97-3
Name: Amonafide N-Oxide
Molecular Structure:
Molecular Structure of 112726-97-3 (Amonafide N-Oxide)
Formula: C16H17N3O3
Molecular Weight: 299.32
Synonyms: 5-Amino-2-[2-(dimethylnitroryl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione;
PSA: 94.52000
LogP: 1.71120
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Specification

The Amonafide N-Oxide, with the CAS registry number 112726-97-3, is also known as 1H-Benz[de]isoquinoline-1,3(2H)-dione, 5-amino-2-[2-(dimethylnitroryl)ethyl]-. This chemical's molecular formula is C16H17N3O3 and molecular weight is 299.32. What's more, its systematic name is called 5-Amino-2-[2-(dimethylnitroryl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione. It can be used as metabolite of Amonafide.

Physical properties about Amonafide N-Oxide are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 80.47 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: C[N+](C)(CCN1C(=O)c2cccc3c2c(cc(c3)N)C1=O)[O-]
(2) InChI: InChI=1/C16H17N3O3/c1-19(2,22)7-6-18-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7,17H2,1-2H3
(3) InChIKey: LJUFWPUIUNYNJK-UHFFFAOYAI