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196597-17-8

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Basic Information
CAS No.: 196597-17-8
Name: Remelteon
Article Data: 33
Molecular Structure:
Molecular Structure of 196597-17-8 (Remelteon)
Formula: C16H21NO2
Molecular Weight: 259.348
Synonyms: N-[2-(3,5,6,7-Tetrahydro-2H-1-oxa-s-indacen-7-yl)-ethyl]-propionamide;
Density: 1.119 g/cm3
Boiling Point: 467.111 °C at 760 mmHg
Flash Point: 236.3 °C
PSA: 41.82000
LogP: 3.40790
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Specification

The Propanamide,N-[2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]-, with the CAS registry number 196597-17-8, is also known as N-[2-(3,5,6,7-Tetrahydro-2H-1-oxa-s-indacen-7-yl)-ethyl]-propionamide. This chemical's molecular formula is C16H21NO2 and molecular weight is 259.3434. What's more, its systematic name is called N-[2-(3,5,6,7-Tetrahydro-2H-indeno[5,6-b]furan-7-yl)ethyl]propanamide.

Physical properties about Propanamide,N-[2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]- are: (1)ACD/LogP: 2.39; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 53; (6)ACD/BCF (pH 7.4): 53; (7)ACD/KOC (pH 5.5): 599; (8)ACD/KOC (pH 7.4): 599; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.33Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 74.445 cm3; (15)Molar Volume: 231.687 cm3; (16)Polarizability: 29.512×10-24 cm3; (17)Surface Tension: 45.21 dyne/cm; (18)Density: 1.119 g/cm3; (19)Flash Point: 236.3 °C; (20)Enthalpy of Vaporization: 72.903 kJ/mol; (21)Boiling Point: 467.111 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCCC3c2cc1OCCc1cc2CC3)CC
(2) InChI: InChI=1/C16H21NO2/c1-2-16(18)17-7-5-11-3-4-12-9-13-6-8-19-15(13)10-14(11)12/h9-11H,2-8H2,1H3,(H,17,18)
(3) InChIKey: QOWFGUBJIQONDA-UHFFFAOYAE