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67200-34-4

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Basic Information
CAS No.: 67200-34-4
Name: SMER 3
Article Data: 6
Molecular Structure:
Molecular Structure of 67200-34-4 (SMER 3)
Formula: C11H4N4O2
Molecular Weight: 224.1751
Synonyms: Indeno[1, 2-b]furazano[3, 4-E]pyrazin-9-one;
Density: 1.665 g/cm3
Melting Point: 283-284 °C(Solv: ethanol (64-17-5))
Boiling Point: 437.2 °C at 760 mmHg
Flash Point: 218.2 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 81.77000
LogP: 1.22420
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Specification

The 9H-Indeno[2, 1-b][1, 2, 5]oxadiazolo[3, 4-e]pyrazin-9-one, with the CAS registry number 67200-34-4, is also known as Indeno[1, 2-b]furazano[3, 4-E]pyrazin-9-one. This chemical's molecular formula is C11H4N4O2 and molecular weight is 224.1751. What's more, its systematic name is 9H-Indeno[1, 2-b][1, 2, 5]oxadiazolo[3, 4-e]pyrazin-9-one.

Physical properties about 9H-Indeno[2, 1-b][1, 2, 5]oxadiazolo[3, 4-e]pyrazin-9-one are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.84; (6)ACD/BCF (pH 7.4): 2.84; (7)ACD/KOC (pH 5.5): 73.53; (8)ACD/KOC (pH 7.4): 73.53; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 81.77 Å2; (13)Index of Refraction: 1.779; (14)Molar Refractivity: 56.43 cm3; (15)Molar Volume: 134.6 cm3; (16)Polarizability: 22.37×10-24 cm3; (17)Surface Tension: 105.9 dyne/cm; (18)Density: 1.665 g/cm3; (19)Flash Point: 218.2 °C; (20)Enthalpy of Vaporization: 69.38 kJ/mol; (21)Boiling Point: 437.2 °C at 760 mmHg; (22)Vapour Pressure: 7.61E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c4c(c1nc3nonc3nc12)cccc4
(2) InChI: InChI=1/C11H4N4O2/c16-9-6-4-2-1-3-5(6)7-8(9)13-11-10(12-7)14-17-15-11/h1-4H
(3) InChIKey: InChI=1/C11H4N4O2/c16-9-6-4-2-1-3-5(6)7-8(9)13-11-10(12-7)14-17-15-11/h1-4H