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257892-33-4

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Basic Information
CAS No.: 257892-33-4
Name: AWD-12-281
Article Data: 2
Molecular Structure:
Molecular Structure of 257892-33-4 (AWD-12-281)
Formula: C22H14Cl2FN3O3
Molecular Weight: 458.275
Synonyms: GSK 842470;GW 842470;N-(3,5-Dichloropyrid-4-yl)-(1-(4-fluorobenzyl)-5-hydroxy-indole-3-yl)glyoxylic acid amide;
Density: 1.49 g/cm3
PSA: 87.45000
LogP: 4.47940
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Specification

The AWD 12-281, with the CAS registry number 257892-33-4, is also known as N-(3,5-Dichloro-pyridin-4-yl)-2-[1-(4-fluoro-benzyl)-5-hydroxy-1H-indol-3-yl]-2-oxo-acetamide. This chemical's molecular formula is C22H14Cl2FN3O3 and molecular weight is 458.275. What's more, its systematic name is called N-(3,5-Dichloropyridin-4-yl)-2-[1-(4-fluorobenzyl)-5-hydroxy-1H-indol-3-yl]-2-oxoacetamide.

Physical properties about AWD 12-281 are: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 427.27; (6)ACD/BCF (pH 7.4): 301.51; (7)ACD/KOC (pH 5.5): 2654.62; (8)ACD/KOC (pH 7.4): 1873.23; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 64.43 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 115.43 cm3; (15)Molar Volume: 305.9 cm3; (16)Surface Tension: 54.9 dyne/cm; (17)Density: 1.49 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cncc(Cl)c1NC(=O)C(=O)c3c2cc(O)ccc2n(c3)Cc4ccc(F)cc4
(2) InChI: InChI=1/C22H14Cl2FN3O3/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19/h1-9,11,29H,10H2,(H,26,27,31)
(3) InChIKey: DPHDSIQHVGSITN-UHFFFAOYAB